Details of the Drug

General Information of Drug (ID: DMOAJ0E)

Drug Name

7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (S)-[(S)-1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ETHYL]-METHYL-AMIDE (ENANTIOMERIC MIX)

Synonyms

CHEMBL336589; 7-METHYL-8-OXO-5-P-TOLYL-7,8-DIHYDRO-[1,7]NAPHTHYRIDINE-6-CARBOXYLIC ACID (S)-[(S)-1-(3,5-BIS-TRIFLUOROMETHYL-PHENYL)-ETHYL]-METHYL-AMIDE (ENANTIOMERIC MIX); BDBM50067516; 7-Methyl-8-oxo-5-p-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (S)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide; 7-Methyl-8-oxo-5-p-tolyl-7,8-dihydro-[1,7]naphthyridine-6-carboxylic acid (R)-[(S)-1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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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-[(1S)-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-/m0/s1
InChIKey: TTZWDLZPHOQUAU-INIZCTEOSA-N

Cross-matching ID

PubChem CID: 10053205
TTD ID: D0TL4O

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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)

MEA Detail

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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.