ID: ALA3354616

Max Phase: Preclinical

Molecular Formula: C29H28ClNO5S

Molecular Weight: 538.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2=C(O)CC(Cc3cccc4c3CCC(NS(=O)(=O)c3ccc(Cl)cc3)C4)C2=O)cc1

Standard InChI:  InChI=1S/C29H28ClNO5S/c1-36-24-10-5-18(6-11-24)28-27(32)17-21(29(28)33)15-19-3-2-4-20-16-23(9-14-26(19)20)31-37(34,35)25-12-7-22(30)8-13-25/h2-8,10-13,21,23,31-32H,9,14-17H2,1H3

Standard InChI Key:  BWMYVOPYHFCEOO-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: 538.07

Molecular Weight (Monoisotopic): 537.1377

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 92.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.56

CX Basic pKa:

CX LogP: 5.84

CX LogD: 5.81

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -0.28

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