4-chloro-N-(5-((3-(2,6-dimethyl phenyl)-4-hydroxy-2-oxocyclopent-3-en-1-yl)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide

ID: ALA3354618

PubChem CID: 117630978

Max Phase: Preclinical

Molecular Formula: C30H30ClNO4S

Molecular Weight: 536.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C)c1C1=C(O)CC(Cc2cccc3c2CCC(NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O

Standard InChI:  InChI=1S/C30H30ClNO4S/c1-18-5-3-6-19(2)28(18)29-27(33)17-22(30(29)34)15-20-7-4-8-21-16-24(11-14-26(20)21)32-37(35,36)25-12-9-23(31)10-13-25/h3-10,12-13,22,24,32-33H,11,14-17H2,1-2H3

Standard InChI Key:  MADNEJGLKFDCFU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3354618

   4-chloro-N-[5-[[3-(2,6-dimethylphenyl)-2-hydroxy-4-oxocyclopent-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: 536.09

Molecular Weight (Monoisotopic): 535.1584

AlogP: 5.89

#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: 8.76

CX Basic pKa: ┄

CX LogP: 7.02

CX LogD: 7.00

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.41

Np Likeness Score: -0.26

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