Details of the Drug

General Information of Drug (ID: DMK5AU4)

Drug Name

N-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutyramide

Synonyms

CHEMBL390535; 820961-46-4; N-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutyramide; SCHEMBL4827158; CTK3E2657; DTXSID00463914; BDBM50157671; AKOS030569389; Butanamide, N-(2,6-diphenyl-4-pyrimidinyl)-2-ethyl-

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)

4.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H23N3O
IUPAC Name: N-(2,6-diphenylpyrimidin-4-yl)-2-ethylbutanamide
Canonical SMILES: CCC(CC)C(=O)NC1=NC(=NC(=C1)C2=CC=CC=C2)C3=CC=CC=C3
InChI: InChI=1S/C22H23N3O/c1-3-16(4-2)22(26)25-20-15-19(17-11-7-5-8-12-17)23-21(24-20)18-13-9-6-10-14-18/h5-16H,3-4H2,1-2H3,(H,23,24,25,26)
InChIKey: ZMYSFVQFZFGCMP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11371386
CAS Number: 820961-46-4
TTD ID: D0ZV1T

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]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_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.