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]
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
ChEBI ID
CHEMBL1082330
TTD ID
D0OQ5H
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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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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.