Details of the Drug

General Information of Drug (ID: DMZKPI8)

Drug Name
TAK-715
Synonyms P38 MAP kinase inhibitor (rheumatoid arthritis), Takeda
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 399.5
Logarithm of the Partition Coefficient (xlogp) 5.6
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C24H21N3OS
IUPAC Name
N-[4-[2-ethyl-4-(3-methylphenyl)-1,3-thiazol-5-yl]pyridin-2-yl]benzamide
Canonical SMILES
CCC1=NC(=C(S1)C2=CC(=NC=C2)NC(=O)C3=CC=CC=C3)C4=CC=CC(=C4)C
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)
InChIKey
HEKAIDKUDLCBRU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9952773
ChEBI ID
CHEBI:91360
CAS Number
303162-79-0
DrugBank ID
DB16108
TTD ID
D0O6ZO
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Stress-activated protein kinase (p38) TTWELHI NOUNIPROTAC Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Forkhead box protein O3 (FOXO3) OTHXQG4P FOXO3_HUMAN Gene/Protein Processing [3]
NAD-dependent protein deacylase sirtuin-6 (SIRT6) OTF755ZO SIR6_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00760864) Safety and Efficacy of TAK-715 in Subjects With Rheumatoid Arthritis. U.S. National Institutes of Health.
2 Inhibition of Wnt/beta-catenin signaling by p38 MAP kinase inhibitors is explained by cross-reactivity with casein kinase Idelta/ . Chem Biol. 2011 Apr 22;18(4):485-94.
3 Oleanolic acid induces HCT116 colon cancer cell death through the p38/FOXO3a/Sirt6 pathway. Chem Biol Interact. 2022 Aug 25;363:110010. doi: 10.1016/j.cbi.2022.110010. Epub 2022 Jun 9.