General Information of Drug (ID: DMO0RGL)

Drug Name
7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (S)-[(R)-1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ETHYL]-METHYL-AMIDE (ENANTIOMERIC MIX)
Synonyms
CHEMBL135572; 7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (S)-[(R)-1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ETHYL]-METHYL-AMIDE (ENANTIOMERIC MIX); BDBM50067521; 5-(4-Methylphenyl)-7,N-dimethyl-N-[(R)-alpha-methyl-3,5-bis(trifluoromethyl)benzyl]-8-oxo-7,8-dihydro-1,7-naphthyridine-6-carboxamide; 7-Methyl-8-oxo-5-p-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide
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) 547.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C28H23F6N3O2
IUPAC Name
N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-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)[C@H](C)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C28H23F6N3O2/c1-15-7-9-17(10-8-15)22-21-6-5-11-35-23(21)25(38)37(4)24(22)26(39)36(3)16(2)18-12-19(27(29,30)31)14-20(13-18)28(32,33)34/h5-14,16H,1-4H3/t16-/m1/s1
InChIKey
TTZWDLZPHOQUAU-MRXNPFEDSA-N
Cross-matching ID
PubChem CID
10650263
TTD ID
D0UG6N

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.