Details of the Drug

General Information of Drug (ID: DMN1YHP)

Drug Name
TAK-603
Indication
Disease Entry ICD 11 Status REF
Inflammatory bowel disease DD72 Discontinued in Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 478.5
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C25H26N4O6
IUPAC Name
ethyl 4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-(1,2,4-triazol-1-ylmethyl)quinoline-3-carboxylate
Canonical SMILES
CCOC(=O)C1=C(C2=CC(=C(C=C2N=C1CN3C=NC=N3)OC)OC)C4=CC(=C(C=C4)OC)OC
InChI
InChI=1S/C25H26N4O6/c1-6-35-25(30)24-18(12-29-14-26-13-27-29)28-17-11-22(34-5)21(33-4)10-16(17)23(24)15-7-8-19(31-2)20(9-15)32-3/h7-11,13-14H,6,12H2,1-5H3
InChIKey
CLQRMSBSMHXMMC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
153980
CAS Number
158146-85-1
TTD ID
D0H6PX

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Interferon-gamma (IFNG) TT93WF5 IFNG_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006011)
2 T helper 1 inhibitor TAK-603 inhibits IFN-gamma and IL-12 production with no effect on IL-18: an observation in sarcoidosis patients. Sarcoidosis Vasc Diffuse Lung Dis. 2004 Oct;21(3):204-11.