ID: ALA1829811

Max Phase: Preclinical

Molecular Formula: C27H34ClNO4S

Molecular Weight: 504.09

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H34ClNO4S/c1-18(2)17-33-25-16-22(27(30)26(25)19(3)4)15-21-7-5-6-20(14-21)12-13-29-34(31,32)24-10-8-23(28)9-11-24/h5-11,14,18-19,22,29H,12-13,15-17H2,1-4H3

Standard InChI Key:  BRZOQIYHRHUAKO-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: 504.09

Molecular Weight (Monoisotopic): 503.1897

AlogP: 5.58

#Rotatable Bonds: 11

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: 6.27

CX LogD: 6.26

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.41

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