Details of the Drug

General Information of Drug (ID: DMQ3VHR)

Drug Name

LUF-5764

Synonyms

CHEMBL222504; LUF-5764; 820961-49-7; SCHEMBL4822595; CTK3E2654; DTXSID00466708; BDBM50157682; AKOS030569391; L023251; N-(2,6-diphenylpyrimidin-4-yl)-3,3-dimethylbutyramide; Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-3,3-dimethyl-

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)

345.4

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H23N3O
IUPAC Name: N-(2,6-diphenylpyrimidin-4-yl)-3,3-dimethylbutanamide
Canonical SMILES: CC(C)(C)CC(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H23N3O/c1-22(2,3)15-20(26)24-19-14-18(16-10-6-4-7-11-16)23-21(25-19)17-12-8-5-9-13-17/h4-14H,15H2,1-3H3,(H,23,24,25,26)
InChIKey: HRLXAMBTUIRRBL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11462102
CAS Number: 820961-49-7
TTD ID: D0Z3BT

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.