Details of the Drug

General Information of Drug (ID: DMMENDC)

Drug Name
7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (3,5-BIS-TRIFLUOROMETHYL-BENZYL)-METHYL-AMIDE (STRUCTURAL MIX)
Synonyms CHEMBL107172; SCHEMBL7850311; TAK-622; BDBM50030589; N-Methyl-N-[3,5-bis(trifluoromethyl)benzyl]-7-methyl-8-oxo-5-(4-methylphenyl)-1,7-naphthyridine-6-carboxamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 533.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C27H21F6N3O2
IUPAC Name
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N,7-dimethyl-5-(4-methylphenyl)-8-oxo-1,7-naphthyridine-6-carboxamide
Canonical SMILES
CC1=CC=C(C=C1)C2=C(N(C(=O)C3=C2C=CC=N3)C)C(=O)N(C)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C27H21F6N3O2/c1-15-6-8-17(9-7-15)21-20-5-4-10-34-22(20)24(37)36(3)23(21)25(38)35(2)14-16-11-18(26(28,29)30)13-19(12-16)27(31,32)33/h4-13H,14H2,1-3H3
InChIKey
GIAQQXUCTFYCHO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9871754
TTD ID
D0T4JO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Axially chiral N-benzyl-N,7-dimethyl-5-phenyl-1, 7-naphthyridine-6-carboxamide derivatives as tachykinin NK1 receptor antagonists: determination of... J Med Chem. 1998 Oct 22;41(22):4232-9.