(R/S)-1-[1-(5-bromo-2-ethoxyphenyl)ethyl]-3-methyl-3-phenylsulfonylurea

ID: ALA4163062

Chembl Id: CHEMBL4163062

PubChem CID: 145959745

Max Phase: Preclinical

Molecular Formula: C18H21BrN2O4S

Molecular Weight: 441.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(Br)cc1C(C)NC(=O)N(C)S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C18H21BrN2O4S/c1-4-25-17-11-10-14(19)12-16(17)13(2)20-18(22)21(3)26(23,24)15-8-6-5-7-9-15/h5-13H,4H2,1-3H3,(H,20,22)

Standard InChI Key:  ZPGXVPLBDTVZDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4163062

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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: 441.35

Molecular Weight (Monoisotopic): 440.0405

AlogP: 3.94

#Rotatable Bonds: 6

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.01

CX Basic pKa: ┄

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.63

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