N-(3-chlorophenethyl)-N'-cyclopentylpyrimidine-2,4,6-trione

ID: ALA2381008

Chembl Id: CHEMBL2381008

Max Phase: Preclinical

Molecular Formula: C17H19ClN2O3

Molecular Weight: 334.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(=O)N(C2CCCC2)C(=O)N1CCc1cccc(Cl)c1

Standard InChI:  InChI=1S/C17H19ClN2O3/c18-13-5-3-4-12(10-13)8-9-19-15(21)11-16(22)20(17(19)23)14-6-1-2-7-14/h3-5,10,14H,1-2,6-9,11H2

Standard InChI Key:  AJKSBVCOTKODMF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2381008

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 334.80

Molecular Weight (Monoisotopic): 334.1084

AlogP: 3.01

#Rotatable Bonds: 4

Polar Surface Area: 57.69

Molecular Species: ACID

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.00

CX Basic pKa: ┄

CX LogP: 3.15

CX LogD: 0.81

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -1.11

References

1. Kang S, Cooper G, Dunne SF, Luan CH, Surmeier DJ, Silverman RB..  (2013)  Structure-activity relationship of N,N'-disubstituted pyrimidinetriones as Ca(V)1.3 calcium channel-selective antagonists for Parkinson's disease.,  56  (11): [PMID:23651412] [10.1021/jm4005048]

Source

Source(1):

• Scientific Literature