N-(1,2,3,5,6,7-hexahydros-indacen-4-ylcarbamoyl)-2-(5-methylthiazol-2-yl)ethenesulfonamide

ID: ALA4760079

PubChem CID: 137528022

Max Phase: Preclinical

Molecular Formula: C19H21N3O3S2

Molecular Weight: 403.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnc(/C=C/S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)s1

Standard InChI:  InChI=1S/C19H21N3O3S2/c1-12-11-20-17(26-12)8-9-27(24,25)22-19(23)21-18-15-6-2-4-13(15)10-14-5-3-7-16(14)18/h8-11H,2-7H2,1H3,(H2,21,22,23)/b9-8+

Standard InChI Key:  JJIXBPUOOSHJCK-CMDGGOBGSA-N

Molfile:  

 
     RDKit          2D

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    4.9527  -18.7624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3652  -18.0459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020  -18.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2252  -17.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5106  -17.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405  -16.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1943  -17.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2280  -18.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5193  -19.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6913  -19.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5064  -20.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8354  -19.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0904  -19.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784  -18.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668  -19.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779  -17.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472  -19.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329  -18.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236  -19.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671  -18.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199  -19.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369  -20.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392  -20.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6049  -20.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0
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 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760079

   ---

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: 403.53

Molecular Weight (Monoisotopic): 403.1024

AlogP: 3.55

#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: 3.74

CX Basic pKa: 2.97

CX LogP: 3.86

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.97

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