4-chloro-N-(5-((4-hydroxy-2-oxo-3-phenylcyclopent-3-en-1-yl)methyl)-1,2,3,4-tetrahydro naphthalen-2-yl)benzenesulfonamide

ID: ALA3354614

PubChem CID: 117630548

Max Phase: Preclinical

Molecular Formula: C28H26ClNO4S

Molecular Weight: 508.04

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(c2ccccc2)=C(O)CC1Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C28H26ClNO4S/c29-22-9-12-24(13-10-22)35(33,34)30-23-11-14-25-19(7-4-8-20(25)16-23)15-21-17-26(31)27(28(21)32)18-5-2-1-3-6-18/h1-10,12-13,21,23,30-31H,11,14-17H2

Standard InChI Key:  DGGMGXRMNVQDPS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3354614

   4-chloro-N-[5-[(2-hydroxy-4-oxo-3-phenylcyclopent-2-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: 508.04

Molecular Weight (Monoisotopic): 507.1271

AlogP: 5.28

#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: 8.65

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 5.97

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.29

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