ID: ALA3354613

Max Phase: Preclinical

Molecular Formula: C23H24ClNO4S

Molecular Weight: 445.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C(O)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O

Standard InChI:  InChI=1S/C23H24ClNO4S/c1-14-22(26)13-17(23(14)27)11-15-3-2-4-16-12-19(7-10-21(15)16)25-30(28,29)20-8-5-18(24)6-9-20/h2-6,8-9,17,19,25-26H,7,10-13H2,1H3

Standard InChI Key:  QIWVMARQEAOIQU-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: 445.97

Molecular Weight (Monoisotopic): 445.1115

AlogP: 4.14

#Rotatable Bonds: 5

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: 8.56

CX Basic pKa:

CX LogP: 4.72

CX LogD: 4.69

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -0.37

References

1. Wang X, Liu L, Huang L, Herbst-Robinson K, Cornec AS, James MJ, Sugiyama S, Bassetto M, Brancale A, Trojanowski JQ, Lee VM, Smith AB, Brunden KR, Ballatore C..  (2014)  Potent, long-acting cyclopentane-1,3-Dione thromboxane (A2)-receptor antagonists.,  5  (9): [PMID:25221659] [10.1021/ml5002085]

Source

Source(1):

• Scientific Literature