cis-1-(3-chlorophenethyl)-3-((1R,2S)-2-methylcyclohexyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA2381018

Chembl Id: CHEMBL2381018

Max Phase: Preclinical

Molecular Formula: C19H23ClN2O3

Molecular Weight: 362.86

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H23ClN2O3/c1-13-5-2-3-8-16(13)22-18(24)12-17(23)21(19(22)25)10-9-14-6-4-7-15(20)11-14/h4,6-7,11,13,16H,2-3,5,8-10,12H2,1H3/t13-,16+/m0/s1

Standard InChI Key:  JGNHOVKHRJQKTI-XJKSGUPXSA-N

Alternative Forms

1. Parent:

   

   ALA2381018

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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: 362.86

Molecular Weight (Monoisotopic): 362.1397

AlogP: 3.64

#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: 3.96

CX LogD: 1.62

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.77

Np Likeness Score: -0.78

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