1-(3-chlorophenethyl)-3-((1S,2S,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA2381027

Chembl Id: CHEMBL2381027

Max Phase: Preclinical

Molecular Formula: C22H27ClN2O3

Molecular Weight: 402.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@@H](N2C(=O)CC(=O)N(CCc3cccc(Cl)c3)C2=O)C[C@H]2C[C@@H]1C2(C)C

Standard InChI:  InChI=1S/C22H27ClN2O3/c1-13-17-10-15(22(17,2)3)11-18(13)25-20(27)12-19(26)24(21(25)28)8-7-14-5-4-6-16(23)9-14/h4-6,9,13,15,17-18H,7-8,10-12H2,1-3H3/t13-,15+,17-,18-/m0/s1

Standard InChI Key:  GQKLSSZFSJGFQZ-DHXZDTOLSA-N

Alternative Forms

1. Parent:

   

   ALA2381027

   ---

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: 4.13

#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: 4.21

CX LogD: 1.88

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.29

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