1-(3-Chlorophenethyl)-3-((1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA2381024

Chembl Id: CHEMBL2381024

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@@]1(C)[C@@H](N1C(=O)CC(=O)N(CCc3cccc(Cl)c3)C1=O)C2

Standard InChI:  InChI=1S/C22H27ClN2O3/c1-21(2)15-7-9-22(21,3)17(12-15)25-19(27)13-18(26)24(20(25)28)10-8-14-5-4-6-16(23)11-14/h4-6,11,15,17H,7-10,12-13H2,1-3H3/t15-,17+,22+/m1/s1

Standard InChI Key:  HMUUPXGVRHNTPJ-ZWWNWMABSA-N

Alternative Forms

1. Parent:

   

   ALA2381024

   ---

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: 4.28

#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: 4.30

CX LogD: 1.97

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.19

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