2-(benzo[d]thiazol-2-yl)-N-(1,2,3,5,6,7-hexahydros-indacen-4-ylcarbamoyl)ethenesulfonamide

ID: ALA4763529

PubChem CID: 137537396

Max Phase: Preclinical

Molecular Formula: C22H21N3O3S2

Molecular Weight: 439.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1nc2ccccc2s1

Standard InChI:  InChI=1S/C22H21N3O3S2/c26-22(24-21-16-7-3-5-14(16)13-15-6-4-8-17(15)21)25-30(27,28)12-11-20-23-18-9-1-2-10-19(18)29-20/h1-2,9-13H,3-8H2,(H2,24,25,26)/b12-11+

Standard InChI Key:  ZGHYQRRPXRUMCT-VAWYXSNFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763529

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 439.56

Molecular Weight (Monoisotopic): 439.1024

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 88.16

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.64

CX Basic pKa: 1.92

CX LogP: 4.96

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.20

References

1. Agarwal S,Pethani JP,Shah HA,Vyas V,Sasane S,Bhavsar H,Bandyopadhyay D,Giri P,Viswanathan K,Jain MR,Sharma R.  (2020)  Identification of a novel orally bioavailable NLRP3 inflammasome inhibitor.,  30  (21.0): [PMID:32980515] [10.1016/j.bmcl.2020.127571]

Source

Source(1):

• Scientific Literature