Details of the Drug

General Information of Drug (ID: DMEJ83H)

Drug Name

6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-N-(HYDROXYMETHYL)-1,2,2-TRIMETHYL-1,2,3,4-TETRAHYDRO-1,8-NAPHTHYRIDINE-4-CARBOXAMIDE (ENANTIOMERIC MIX)

Synonyms

CHEMBL1082330; 6-(4-CHLOROPHENYL)-7-(2,4-DICHLOROPHENYL)-N-(HYDROXYMETHYL)-1,2,2-TRIMETHYL-1,2,3,4-TETRAHYDRO-1,8-NAPHTHYRIDINE-4-CARBOXAMIDE (ENANTIOMERIC MIX); BDBM50320180

Indication

Disease Entry	ICD 11	Status	REF
Ovarian cancer	2C73	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

504.8

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C25H24Cl3N3O2
IUPAC Name: 6-(4-chlorophenyl)-7-(2,4-dichlorophenyl)-N-(hydroxymethyl)-1,2,2-trimethyl-3,4-dihydro-1,8-naphthyridine-4-carboxamide
Canonical SMILES: CC1(CC(C2=C(N1C)N=C(C(=C2)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl)C(=O)NCO)C
InChI: InChI=1S/C25H24Cl3N3O2/c1-25(2)12-20(24(33)29-13-32)19-11-18(14-4-6-15(26)7-5-14)22(30-23(19)31(25)3)17-9-8-16(27)10-21(17)28/h4-11,20,32H,12-13H2,1-3H3,(H,29,33)
InChIKey: URTQOVWDFKPXTI-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 46891330
TTD ID: D0OQ5H

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cannabinoid receptor 1 (CB1)	TT6OEDT	CNR1_HUMAN	Inhibitor	[1]
Cannabinoid receptor 2 (CB2)	TTMSFAW	CNR2_HUMAN	Inhibitor	[1]
Voltage-gated potassium channel Kv11.1 (KCNH2)	TTQ6VDM	KCNH2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Dihydro-pyrano[2,3-b]pyridines and tetrahydro-1,8-naphthyridines as CB1 receptor inverse agonists: synthesis, SAR and biological evaluation. Bioorg Med Chem Lett. 2010 Jun 15;20(12):3750-4.