Details of the Drug

General Information of Drug (ID: DMQVPK9)

Drug Name

N-(4,6-diphenylpyrimidin-2-yl)-3-chlorobenzamide

Synonyms

CHEMBL426390; 820961-63-5; 3-chloro-N-(4,6-diphenylpyrimidin-2-yl)benzamide; N-(4,6-diphenylpyrimidin-2-yl)-3-chlorobenzamide; CTK3E2645; DTXSID50459660; MolPort-007-705-564; BDBM50157667; ZINC13586467; AKOS001552650; MCULE-8841696019; Benzamide, 3-chloro-N-(4,6-diphenyl-2-pyrimidinyl)-

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): 1

Molecular Weight (mw)

385.8

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C23H16ClN3O
IUPAC Name: 3-chloro-N-(4,6-diphenylpyrimidin-2-yl)benzamide
Canonical SMILES: C1=CC=C(C=C1)C2=CC(=NC(=N2)NC(=O)C3=CC(=CC=C3)Cl)C4=CC=CC=C4
InChI: InChI=1S/C23H16ClN3O/c24-19-13-7-12-18(14-19)22(28)27-23-25-20(16-8-3-1-4-9-16)15-21(26-23)17-10-5-2-6-11-17/h1-15H,(H,25,26,27,28)
InChIKey: BYALFPUQWRIWML-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11234532
CAS Number: 820961-63-5
TTD ID: D0N9WG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2,4,6-trisubstituted pyrimidines as a new class of selective adenosine A1 receptor antagonists. J Med Chem. 2004 Dec 16;47(26):6529-40.