N-(4-chloro-2,6-diisopropylphenylcarbamoyl)-3-(1-hydroxyethyl)benzenesulfonamide

ID: ALA3781001

Chembl Id: CHEMBL3781001

PubChem CID: 9867803

Max Phase: Preclinical

Molecular Formula: C21H27ClN2O4S

Molecular Weight: 438.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(C(C)O)c1

Standard InChI:  InChI=1S/C21H27ClN2O4S/c1-12(2)18-10-16(22)11-19(13(3)4)20(18)23-21(26)24-29(27,28)17-8-6-7-15(9-17)14(5)25/h6-14,25H,1-5H3,(H2,23,24,26)

Standard InChI Key:  CVTKWETVTROPAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781001

   1-[4-Chloro-2,6-di(propan-2-yl)phenyl]-3-[3-(1-hydroxyethyl)phenyl]sulfonylurea

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: 438.98

Molecular Weight (Monoisotopic): 438.1380

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 5.22

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.05

References

1. Baldwin AG, Brough D, Freeman S..  (2016)  Inhibiting the Inflammasome: A Chemical Perspective.,  59  (5): [PMID:26422006] [10.1021/acs.jmedchem.5b01091]

Source

Source(1):

• Scientific Literature