Details of the Drug

General Information of Drug (ID: DMDVJKW)

Drug Name

TAK-637

Synonyms

TAK-637; UNII-QRT7W0TL6X; QRT7W0TL6X; CHEMBL339486; SCHEMBL122948; TAK637; GTPL9329; TAK 637; BDBM50081420; compound (aR,9R)-8b [PMID: 10508446]; 7H-(1,4)Diazocino(2,1-g)(1,7)naphthyridine-6,13-dione, 7-((3,5-bis(trifluoromethyl)phenyl)methyl)-8,9,10,11-tetrahydro-9-methyl-5-(4-methylphenyl)-, (9R)-; (Ar,9R)-7-(3,5-bis(trifluoromethyl)benzyl)-8,9,10,11-tetrahydro-9-methyl-5-(4-methylphenyl)-7H-(1,4)diazocino(2,1-g)(1,7)naphthyridine-6,13-dione

Indication

Disease Entry	ICD 11	Status	REF
Depression	6A70-6A7Z	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

573.5

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C30H25F6N3O2
IUPAC Name: (9R)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
Canonical SMILES: C[C@@H]1CCN2C(=C(C3=C(C2=O)N=CC=C3)C4=CC=C(C=C4)C)C(=O)N(C1)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChI: InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1
InChIKey: LDXQLWNPGRANTO-GOSISDBHSA-N