4-chloro-N-(5-((3-(4-fluorophenyl)-4-hydroxy-2-oxocyclopent-3-en-1-yl)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide

ID: ALA3354615

PubChem CID: 117631097

Max Phase: Preclinical

Molecular Formula: C28H25ClFNO4S

Molecular Weight: 526.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(c2ccc(F)cc2)=C(O)CC1Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C28H25ClFNO4S/c29-21-6-11-24(12-7-21)36(34,35)31-23-10-13-25-18(2-1-3-19(25)15-23)14-20-16-26(32)27(28(20)33)17-4-8-22(30)9-5-17/h1-9,11-12,20,23,31-32H,10,13-16H2

Standard InChI Key:  LZNLTDMKSNAPOC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3354615

   4-Chloro-N-(5-((3-(4-fluorophenyl)-4-hydroxy-2-oxocyclopent-3-en-1-yl)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide

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

Calculated Properties

Molecular Weight: 526.03

Molecular Weight (Monoisotopic): 525.1177

AlogP: 5.42

#Rotatable Bonds: 6

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.30

CX Basic pKa: ┄

CX LogP: 6.14

CX LogD: 6.09

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.50

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