N-(5-((3-benzyl-4-hydroxy-2-oxocyclopent-3-en-1-yl)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-4-chlorobenzenesulfonamide

ID: ALA3354619

PubChem CID: 117630458

Max Phase: Preclinical

Molecular Formula: C29H28ClNO4S

Molecular Weight: 522.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(Cc2ccccc2)=C(O)CC1Cc1cccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2

Standard InChI:  InChI=1S/C29H28ClNO4S/c30-23-9-12-25(13-10-23)36(34,35)31-24-11-14-26-20(7-4-8-21(26)17-24)16-22-18-28(32)27(29(22)33)15-19-5-2-1-3-6-19/h1-10,12-13,22,24,31-32H,11,14-18H2

Standard InChI Key:  BISWQQVGNDSUFN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3354619

   N-[5-[(3-benzyl-2-hydroxy-4-oxocyclopent-2-en-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-chlorobenzenesulfonamide

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: 522.07

Molecular Weight (Monoisotopic): 521.1428

AlogP: 5.36

#Rotatable Bonds: 7

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: 8.50

CX Basic pKa: ┄

CX LogP: 6.30

CX LogD: 6.27

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.44

Np Likeness Score: -0.21

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