ERLOTINIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01EB02
UNII J4T82NDH7E
EPA CompTox DTXSID8046454

Structure

InChI Key AAKJLRGGTJKAMG-UHFFFAOYSA-N
Smiles C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChI
InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N3O4
Molecular Weight 393.44
AlogP 3.41
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 10.0
Polar Surface Area 74.73
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 29.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase CRIK subfamily
- - 680-680 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKA family
- - - - -10--10
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - -2-2
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC delta subfamily
- - - - -4--4
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase CAMK1 family CAMK protein kinase CHK1 subfamily
- - - - -7--7
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - - - -1--1
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MNK subfamily
- - 690-690 - 74.3
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MLCK family
- - 970-970 - -
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase PIM family
- - - - -16--16
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase TSSK family
- - - - -13--13
Enzyme Kinase Protein Kinase CK1 protein kinase group CK1 protein kinase CK1 family
- - 500 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase DYRK family CMGC protein kinase HIPK subfamily
- - 960 - 37
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - -8--8
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase ERK subfamily
- - - - 7-7
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- - - - 32-32
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- - - - 13-13
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase AUR family
- - 600-600 - 20-44
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NAK family
- 910 3.1-40 - -
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase NEK family
- - - - -8--8
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase PLK family
- - - - -9--9
Enzyme Kinase Protein Kinase Other protein kinase group Other protein kinase ULK family
- - 630-920 - -
Enzyme Kinase Protein Kinase Other protein kinase group
- 910 3.1-40 - 20-44
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE11 family
- - 25 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 19-110 - 89.1-92.7
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE7 family
- - 96 - 7-92.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 58-770 - 75-76.5
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ack family
- - 630-630 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Alk family
- - 890-890 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Axl family
- - 980 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Csk family
- - - - 8-8
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- - 790-790 - 92.9
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase EGFR family
- 0.1-907 0.35-230 0.1-136 50-102.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- - 440-940 - 3-69.3
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase FGFR family
- - - - -4--4
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- - - - -3--3
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fer family
- - - - -1--1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakA family
- - 700-930 - 25-25
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase JakB family
- - 700-930 - 25-25
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Met family
- - - - 11-39.76
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- 12.2 130-820 - -5-52.1
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- - 330-330 - 64-64
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 990 190-700 - -13-68
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Syk family
- - - - 14-14
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- - 850-850 - 5-5
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 50.12-820 - - 17-70
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase HH498 subfamily
- - 570-570 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 60-60 - - 3-3
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RIPK family
- - 410-680 - -
Structural protein
- - 230 - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- 550 - 530 10.6-93.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Gallus gallus
- 29.1-990 - - -
Hepatitis C virus
500-500 - - - -
Homo sapiens
31 0.1-966 0.35-970 0.1-530 -16-102.1
Mus musculus
- 12.5-170 630 - -

Related Entries

Cross References

Resources Reference
ChEBI 114785
ChEMBL CHEMBL553
DrugBank DB00530
DrugCentral 1045
FDA SRS J4T82NDH7E
Human Metabolome Database HMDB0014671
Guide to Pharmacology 4920
PDB AQ4
PharmGKB PA134687924
PubChem 176870
SureChEMBL SCHEMBL8413
ZINC ZINC000001546066
CONTENTS