Details of the Drug

General Information of Drug (ID: DM3S790)

Drug Name

Pentanoic acid (4,6-diphenylpyrimidin-2-yl)amide

Synonyms

CHEMBL221407; 820961-66-8; N-(4,6-diphenylpyrimidin-2-yl)pentanamide; pentanoic acid (4,6-diphenylpyrimidin-2-yl)amide; CTK3E2642; DTXSID40466323; MolPort-007-705-554; BDBM50157679; ZINC13586470; AKOS001873650; MCULE-5546422381; Pentanamide, N-(4,6-diphenyl-2-pyrimidinyl)-

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): 0

Molecular Weight (mw)

331.4

Logarithm of the Partition Coefficient (xlogp)

4.4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H21N3O
IUPAC Name: N-(4,6-diphenylpyrimidin-2-yl)pentanamide
Canonical SMILES: CCCCC(=O)NC1=NC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C21H21N3O/c1-2-3-14-20(25)24-21-22-18(16-10-6-4-7-11-16)15-19(23-21)17-12-8-5-9-13-17/h4-13,15H,2-3,14H2,1H3,(H,22,23,24,25)
InChIKey: USYDGSXEKYPSDH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11450364
CAS Number: 820961-66-8
TTD ID: D07DGH

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]

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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.