ID: ALA1829807

Max Phase: Preclinical

Molecular Formula: C25H30ClNO4S

Molecular Weight: 476.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(OCC(C)C)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O

Standard InChI:  InChI=1S/C25H30ClNO4S/c1-17(2)16-31-24-15-21(25(28)18(24)3)14-20-6-4-5-19(13-20)11-12-27-32(29,30)23-9-7-22(26)8-10-23/h4-10,13,17,21,27H,11-12,14-16H2,1-3H3

Standard InChI Key:  YIMKNSSVHMXTKI-UHFFFAOYSA-N

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

Properties

Molecular Weight: 476.04

Molecular Weight (Monoisotopic): 475.1584

AlogP: 4.94

#Rotatable Bonds: 10

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.63

CX Basic pKa:

CX LogP: 5.54

CX LogD: 5.53

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.56

References

1. Ballatore C, Soper JH, Piscitelli F, James M, Huang L, Atasoylu O, Huryn DM, Trojanowski JQ, Lee VM, Brunden KR, Smith AB..  (2011)  Cyclopentane-1,3-dione: a novel isostere for the carboxylic acid functional group. Application to the design of potent thromboxane (A2) receptor antagonists.,  54  (19): [PMID:21863799] [10.1021/jm200980u]

Source

Source(1):

• Scientific Literature