ID: ALA3335483

Max Phase: Preclinical

Molecular Formula: C26H30ClNO4S

Molecular Weight: 488.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(C2CCCCC2)=C(O)CC1Cc1cccc(CCNS(=O)(=O)c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C26H30ClNO4S/c27-22-9-11-23(12-10-22)33(31,32)28-14-13-18-5-4-6-19(15-18)16-21-17-24(29)25(26(21)30)20-7-2-1-3-8-20/h4-6,9-12,15,20-21,28-29H,1-3,7-8,13-14,16-17H2

Standard InChI Key:  XHQGHWHPDAWUIA-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: 488.05

Molecular Weight (Monoisotopic): 487.1584

AlogP: 5.38

#Rotatable Bonds: 8

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.61

CX Basic pKa:

CX LogP: 5.78

CX LogD: 5.75

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -0.44

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