1-(3-Chlorophenethyl)-3-((+/-)-trans-2-methylcyclopentyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA2381016

Chembl Id: CHEMBL2381016

Max Phase: Preclinical

Molecular Formula: C18H21ClN2O3

Molecular Weight: 348.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CCC[C@@H]1N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C18H21ClN2O3/c1-12-4-2-7-15(12)21-17(23)11-16(22)20(18(21)24)9-8-13-5-3-6-14(19)10-13/h3,5-6,10,12,15H,2,4,7-9,11H2,1H3/t12-,15-/m0/s1

Standard InChI Key:  JGCNZILWZBJOMI-WFASDCNBSA-N

Alternative Forms

1. Parent:

   

   ALA2381016

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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: 348.83

Molecular Weight (Monoisotopic): 348.1241

AlogP: 3.25

#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: 3.51

CX LogD: 1.18

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.79

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