IMATINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01EA01
UNII BKJ8M8G5HI
EPA CompTox DTXSID3037125

Structure

InChI Key KTUFNOKKBVMGRW-UHFFFAOYSA-N
Smiles Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChI
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H31N7O
Molecular Weight 493.62
AlogP 4.59
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 86.28
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 37.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- - - - 46
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - - - 8
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase GRK family AGC protein kinase GRK subfamily
- - - - 2
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PDK1 subfamily
- - - - 0-34
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- - - - 1
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 10-17
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - - - 14
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKG family
- - - - 4
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase MSK subfamily
- - - - 49
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase RSK subfamily
- - - - 58
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase RSK family AGC protein kinase p70 subfamily
- - - - 8
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase SGK family
- - - - 0-3
Enzyme Kinase Protein Kinase Atypical protein kinase group Atypical protein kinase BCR family
34 1.1-799.3 - 14 82.8
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase AMPK subfamily
- - - - 1-18
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family
- - - - 1-18
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK2 family
- - - - 1
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - - - 19
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PKD family
- - - - 11
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RAD53 family
- - - - 17
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase MSKb subfamily
- - - - 49
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase RSKb family CAMK protein kinase RSKb subfamily
- - - - 58
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - - - 0-11
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDC2 subfamily
- - - - -31-0
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase TAIRE subfamily
- - - - 10
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase Dyrk2 subfamily
- - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 960 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - -1-0
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- - - - -2-4
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - - - -11-23
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- - - - 0-17
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - - - -38-16
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase CK2 family
- - - - 17
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- - - - -2-7
Enzyme Kinase Protein Kinase Other protein kinase group
- - - - -2-7
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - - - 5
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MST subfamily
- - - - 15
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase PAKA subfamily
- - - - 0
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - - - 0-0
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
34 1.1-799.3 1-580 13-37 -88-100
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - - - 0
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- - - - 0-2
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 43-675 0.7-15 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- - - - -21-14
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - - - 22
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - - - 0-27
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - - - 62
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase InsR family
- - - - 2-17
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - - - 0-10
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
90-100 1.995-960 10-980 - -47-89
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Sev family
- - - - 0
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 160-320 39.81-890 - -30-97.12
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
- - - - 29-45
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tec family
- - - - 0-27
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - - - 66
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- - - - 34
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- - - - -42-79
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- - - - -44-89
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 1 subfamily
- - - - 14
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase STKR family TKL protein kinase STKR Type 2 subfamily
- - - -
Enzyme Kinase Protein kinase regulatory subunit
- - - - 18
Enzyme Lyase
- - - 30.2-980 -
Enzyme Oxidoreductase
- 43-400 - 39 -
Enzyme Transferase
- - 380 - -
Other cytosolic protein
34 1.1-799.3 - 14 -31-82.8
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 40-350 - - -
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
- 580 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Canis lupus familiaris
- 34.93 - - -
Homo sapiens
34 0.15-980 0.7-830 13-980 -88-97.12
Mus musculus
- 10.8-962 - 78 0-88
Rattus norvegicus
- 162 - - 1

Related Entries

Cross References

Resources Reference
CAS NUMBER 152459-95-5
ChEBI 45783
ChEMBL CHEMBL941
DrugBank DB00619
DrugCentral 1423
FDA SRS BKJ8M8G5HI
Human Metabolome Database HMDB0014757
Guide to Pharmacology 5687
PDB STI
PharmGKB PA10804
PubChem 5291
SureChEMBL SCHEMBL3827
ZINC ZINC000019632618
CONTENTS