(S)-N-(3-chlorophenethyl)-N-(1-cyclohexylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA2381019

Chembl Id: CHEMBL2381019

Max Phase: Preclinical

Molecular Formula: C20H25ClN2O3

Molecular Weight: 376.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H](C1CCCCC1)N1C(=O)CC(=O)N(CCc2cccc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C20H25ClN2O3/c1-14(16-7-3-2-4-8-16)23-19(25)13-18(24)22(20(23)26)11-10-15-6-5-9-17(21)12-15/h5-6,9,12,14,16H,2-4,7-8,10-11,13H2,1H3/t14-/m0/s1

Standard InChI Key:  YDLHMUFCKVDRIE-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA2381019

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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: 376.88

Molecular Weight (Monoisotopic): 376.1554

AlogP: 4.03

#Rotatable Bonds: 5

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: 4.32

CX LogD: 1.99

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -0.96

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