1-((1S,2R,4R)-Bicyclo[2.2.1]heptan-2-yl)-3-(3-chlorophenethyl)-pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA2381023

Chembl Id: CHEMBL2381023

Max Phase: Preclinical

Molecular Formula: C19H21ClN2O3

Molecular Weight: 360.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(=O)N([C@@H]2C[C@@H]3CC[C@H]2C3)C(=O)N1CCc1cccc(Cl)c1

Standard InChI:  InChI=1S/C19H21ClN2O3/c20-15-3-1-2-12(9-15)6-7-21-17(23)11-18(24)22(19(21)25)16-10-13-4-5-14(16)8-13/h1-3,9,13-14,16H,4-8,10-11H2/t13-,14+,16-/m1/s1

Standard InChI Key:  DCCFYCBYFZNPGZ-IJEWVQPXSA-N

Alternative Forms

1. Parent:

   

   ALA2381023

   ---

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: 360.84

Molecular Weight (Monoisotopic): 360.1241

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: 3.34

CX LogD: 1.00

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.77

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