4-chloro-N-(5-((3-(2,6-dimethylphenyl)-4-isobutoxy-2-oxocyclopent-3-en-1-yl)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)benzenesulfonamide

ID: ALA3354617

PubChem CID: 117630015

Max Phase: Preclinical

Molecular Formula: C34H38ClNO4S

Molecular Weight: 592.20

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C34H38ClNO4S/c1-21(2)20-40-31-19-26(34(37)33(31)32-22(3)7-5-8-23(32)4)17-24-9-6-10-25-18-28(13-16-30(24)25)36-41(38,39)29-14-11-27(35)12-15-29/h5-12,14-15,21,26,28,36H,13,16-20H2,1-4H3

Standard InChI Key:  YRBHJZIEWRWRGA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3354617

   4-chloro-N-[5-[[3-(2,6-dimethylphenyl)-4-(2-methylpropoxy)-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: 592.20

Molecular Weight (Monoisotopic): 591.2210

AlogP: 7.01

#Rotatable Bonds: 9

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.62

CX Basic pKa: ┄

CX LogP: 8.38

CX LogD: 8.38

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: -0.36

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