2-fluoro-N-(1,2,3,5,6,7-hexahydros-indacen-4-ylcarbamoyl)-5-(oxiran-2-yl)benzenesulfonamide

ID: ALA3781794

Chembl Id: CHEMBL3781794

PubChem CID: 9888140

Max Phase: Preclinical

Molecular Formula: C21H21FN2O4S

Molecular Weight: 416.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cc(C2CO2)ccc1F

Standard InChI:  InChI=1S/C21H21FN2O4S/c22-17-8-7-14(18-11-28-18)10-19(17)29(26,27)24-21(25)23-20-15-5-1-3-12(15)9-13-4-2-6-16(13)20/h7-10,18H,1-6,11H2,(H2,23,24,25)

Standard InChI Key:  LEXAJVGXNOYXDE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781794

   CID 9888140

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: 416.47

Molecular Weight (Monoisotopic): 416.1206

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 87.80

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.49

CX Basic pKa: ┄

CX LogP: 4.40

CX LogD: 3.45

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -0.82

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