Details of the Drug

General Information of Drug (ID: DMXFD3S)

Drug Name

LUF-5737

Synonyms

CHEMBL376778; LUF-5737; 820961-68-0; SCHEMBL6502989; CTK3E2640; DTXSID50464193; BDBM50157654; N-(4,6-diphenylpyrimidin-2-yl)isobutyramide; L023249; Propanamide, N-(4,6-diphenyl-2-pyrimidinyl)-2-methyl-

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)

317.4

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H19N3O
IUPAC Name: N-(4,6-diphenylpyrimidin-2-yl)-2-methylpropanamide
Canonical SMILES: CC(C)C(=O)NC1=NC(=CC(=N1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C20H19N3O/c1-14(2)19(24)23-20-21-17(15-9-5-3-6-10-15)13-18(22-20)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,21,22,23,24)
InChIKey: AGCKGTMTDBKSHH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11381543
CAS Number: 820961-68-0
TTD ID: D00WFU

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.