ID: ALA1829810

Max Phase: Preclinical

Molecular Formula: C23H26ClNO4S

Molecular Weight: 447.98

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H26ClNO4S/c1-15(2)22-21(26)14-18(23(22)27)13-17-5-3-4-16(12-17)10-11-25-30(28,29)20-8-6-19(24)7-9-20/h3-9,12,15,18,25-26H,10-11,13-14H2,1-2H3

Standard InChI Key:  SNHFNRDEZDFFMQ-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: 447.98

Molecular Weight (Monoisotopic): 447.1271

AlogP: 4.46

#Rotatable Bonds: 8

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: 8.62

CX Basic pKa:

CX LogP: 4.91

CX LogD: 4.88

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.63

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