cis-1-(3-Chlorophenethyl)-3-(((1R,2S,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl)methyl)pyrimi-dine-2,4,6(1H,3H,5H)-trione

ID: ALA2381025

Chembl Id: CHEMBL2381025

Max Phase: Preclinical

Molecular Formula: C22H27ClN2O3

Molecular Weight: 402.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)[C@@H]2CC[C@H](CN3C(=O)CC(=O)N(CCc4cccc(Cl)c4)C3=O)[C@H]1C2

Standard InChI:  InChI=1S/C22H27ClN2O3/c1-22(2)16-7-6-15(18(22)11-16)13-25-20(27)12-19(26)24(21(25)28)9-8-14-4-3-5-17(23)10-14/h3-5,10,15-16,18H,6-9,11-13H2,1-2H3/t15-,16-,18-/m1/s1

Standard InChI Key:  XADKVGGRZIWFQC-JFIYKMOQSA-N

Alternative Forms

1. Parent:

   

   ALA2381025

   ---

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: 402.92

Molecular Weight (Monoisotopic): 402.1710

AlogP: 4.14

#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: 5.01

CX Basic pKa: ┄

CX LogP: 4.16

CX LogD: 1.83

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -0.04

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