ID: ALA1829813

Max Phase: Preclinical

Molecular Formula: C28H34ClNO4S

Molecular Weight: 516.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)COC1=C(CC2CC2)C(=O)C(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1

Standard InChI:  InChI=1S/C28H34ClNO4S/c1-19(2)18-34-27-17-23(28(31)26(27)16-21-6-7-21)15-22-5-3-4-20(14-22)12-13-30-35(32,33)25-10-8-24(29)9-11-25/h3-5,8-11,14,19,21,23,30H,6-7,12-13,15-18H2,1-2H3

Standard InChI Key:  VPEABCYFRCWDMX-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: 516.10

Molecular Weight (Monoisotopic): 515.1897

AlogP: 5.72

#Rotatable Bonds: 12

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.63

CX Basic pKa:

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: -0.47

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