ID: ALA1829809

Max Phase: Preclinical

Molecular Formula: C26H32ClNO4S

Molecular Weight: 490.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1=C(OCC(C)C)CC(Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O

Standard InChI:  InChI=1S/C26H32ClNO4S/c1-4-24-25(32-17-18(2)3)16-21(26(24)29)15-20-7-5-6-19(14-20)12-13-28-33(30,31)23-10-8-22(27)9-11-23/h5-11,14,18,21,28H,4,12-13,15-17H2,1-3H3

Standard InChI Key:  PUALCUXULIBFJD-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: 490.07

Molecular Weight (Monoisotopic): 489.1741

AlogP: 5.33

#Rotatable Bonds: 11

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.63

CX Basic pKa:

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -0.51

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