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

ID: ALA4164654

Chembl Id: CHEMBL4164654

PubChem CID: 145958080

Max Phase: Preclinical

Molecular Formula: C22H20BrClN2O4S

Molecular Weight: 523.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(NC(=O)NS(=O)(=O)c1ccc(Cl)cc1)c1cc(Br)ccc1OCc1ccccc1

Standard InChI:  InChI=1S/C22H20BrClN2O4S/c1-15(25-22(27)26-31(28,29)19-10-8-18(24)9-11-19)20-13-17(23)7-12-21(20)30-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H2,25,26,27)

Standard InChI Key:  HGNXNRZIAMUYQU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4164654

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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: 523.84

Molecular Weight (Monoisotopic): 522.0016

AlogP: 5.43

#Rotatable Bonds: 7

Polar Surface Area: 84.50

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa: ┄

CX LogP: 5.54

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.43

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