DORAMAPIMOD

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Synonyms
Status
Molecule Category Free-form
UNII HO1A8B3YVV
EPA CompTox DTXSID2048957

Structure

InChI Key MVCOAUNKQVWQHZ-UHFFFAOYSA-N
Smiles Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1
InChI
InChI=1S/C31H37N5O3/c1-22-9-11-23(12-10-22)36-29(21-28(34-36)31(2,3)4)33-30(37)32-26-13-14-27(25-8-6-5-7-24(25)26)39-20-17-35-15-18-38-19-16-35/h5-14,21H,15-20H2,1-4H3,(H2,32,33,37)

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H37N5O3
Molecular Weight 527.67
AlogP 5.99
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 80.65
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 39.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- - - - 35
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- - - - 13
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 11
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase AKT family
- - - - 0
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase GEK subfamily
- - 910-910 - -
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase DMPK family AGC protein kinase ROCK subfamily
- - - - 22
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PKC family AGC protein kinase PKC alpha subfamily
- - - - 30
Enzyme Kinase Protein Kinase CAMK protein kinase group CAMK protein kinase MAPKAPK family CAMK protein kinase MAPKAPK subfamily
- - - - 28
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK5 subfamily
- - 390 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase CDK family CMGC protein kinase CDK8 subfamily
- - 200-220 - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- - - - 0
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase JNK subfamily
- 6-150 4.6-110 - 9-50
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
18 0.1-398.11 0.046-220 0.097-22 89-97
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase MSN subfamily
- 40 9.9-310 - -
Enzyme Kinase Protein Kinase STE protein kinase group STE protein kinase STE20 family STE protein kinase SLK subfamily
- - 7.1-150 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Abl family
- - 41-830 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase DDR family
- 10-60 1.9-33 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Eph family
- 70-900 140-880 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Fak family
- 400 990-990 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase PDGFR family
- - 170-890 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Ret family
- 30 240-500 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Src family
- 960 360-680 - 82
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Tie family
- 25 8.3-20 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase Trk family
- 50-160 190-770 - -
Enzyme Kinase Protein Kinase TK protein kinase group Tyrosine protein kinase VEGFR family
- 250-340 410-410 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase MLK subfamily
- - 860-860 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase MLK family TKL protein kinase TAK1 subfamily
- 900 150 - -
Enzyme Kinase Protein Kinase TKL protein kinase group TKL protein kinase RAF family
- 83.4 - - 79
Other cytosolic protein
- 58 - - -
Secreted protein
18-780 - - - 63-84
Transporter Electrochemical transporter
- - - - 47
Transporter Primary active transporter ATP-binding cassette ABCB subfamily
524 - - - -
Unclassified protein
- 900 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brugia malayi
- 140 - - -
Homo sapiens
18-524 0.1-780 0.046-990 6.4 -23-97
Mus musculus
- - - - 60-93
Rattus norvegicus
- - - - 55
Staphylococcus aureus
- - - - 47

Target Conservation

Protein: MAP kinase p38 alpha
Description: Mitogen-activated protein kinase 14
Organism : Homo sapiens
Q16539 ENSG00000112062

Related Entries

Cross References

Resources Reference
ChEBI 40953
ChEMBL CHEMBL103667
DrugBank DB03044
FDA SRS HO1A8B3YVV
Guide to Pharmacology 5668
PDB B96
PubChem 156422
SureChEMBL SCHEMBL129721
ZINC ZINC000024044436
CONTENTS