(R/S)-1-[1-(2-(benzyloxy)-5-methylphenyl)ethyl]-3-(4-chlorophenyl)sulfonylurea

ID: ALA4174744

Chembl Id: CHEMBL4174744

PubChem CID: 145951060

Max Phase: Preclinical

Molecular Formula: C23H23ClN2O4S

Molecular Weight: 458.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCc2ccccc2)c(C(C)NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1

Standard InChI:  InChI=1S/C23H23ClN2O4S/c1-16-8-13-22(30-15-18-6-4-3-5-7-18)21(14-16)17(2)25-23(27)26-31(28,29)20-11-9-19(24)10-12-20/h3-14,17H,15H2,1-2H3,(H2,25,26,27)

Standard InChI Key:  ZSRBLCBNOKYSQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4174744

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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: 458.97

Molecular Weight (Monoisotopic): 458.1067

AlogP: 4.98

#Rotatable Bonds: 7

Polar Surface Area: 84.50

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.31

CX Basic pKa: ┄

CX LogP: 5.28

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.37

References

1. Bouhedja M, Peres B, Fhayli W, Ghandour Z, Boumendjel A, Faury G, Khelili S..  (2018)  Design, synthesis and biological evaluation of novel ring-opened cromakalim analogues with relaxant effects on vascular and respiratory smooth muscles and as stimulators of elastin synthesis.,  144  [PMID:29291445] [10.1016/j.ejmech.2017.12.071]

Source

Source(1):

• Scientific Literature