ID: ALA1829812

Max Phase: Preclinical

Molecular Formula: C24H28ClNO4S

Molecular Weight: 462.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)CC(O)C1CC1CC1

Standard InChI:  InChI=1S/C24H28ClNO4S/c25-20-6-8-21(9-7-20)31(29,30)26-11-10-16-2-1-3-18(12-16)13-19-15-23(27)22(24(19)28)14-17-4-5-17/h1-3,6-9,12,17,19,22-23,26-27H,4-5,10-11,13-15H2

Standard InChI Key:  KLXDWDCODDZSIF-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: 462.01

Molecular Weight (Monoisotopic): 461.1428

AlogP: 3.77

#Rotatable Bonds: 9

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.63

CX Basic pKa:

CX LogP: 4.64

CX LogD: 4.63

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -0.33

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