TAK-715

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Synonyms
Status
Molecule Category Free-form
UNII WE92U03C5Z
EPA CompTox DTXSID20184412

Structure

InChI Key HEKAIDKUDLCBRU-UHFFFAOYSA-N
Smiles CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChI
InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H21N3OS
Molecular Weight 399.52
AlogP 6.0
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 54.88
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 29.0

Pharmacology

Mechanism of Action Action Reference
MAP kinase p38 alpha inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4
- - - - 4.3
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase MAPK family CMGC protein kinase p38 subfamily
- 7.1-240 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 7.1-240 - - 4.3
Mus musculus
- - - - 87.6
Rattus norvegicus
- - - - 6-25

Target Conservation

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

Cross References

Resources Reference
ChEBI 91360
ChEMBL CHEMBL363648
DrugBank DB16108
FDA SRS WE92U03C5Z
Guide to Pharmacology 9328
PDB T75
PubChem 9952773
SureChEMBL SCHEMBL297487
ZINC ZINC000006717791
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