(E)-3-(3-nitrothiophen-2-yl)-N-(4-(N-(3-(prop-2-yn-1-yloxy)pyrazin-2-yl)sulfamoyl)phenyl)acrylamide

ID: ALA3220914

Chembl Id: CHEMBL3220914

PubChem CID: 90667446

Max Phase: Preclinical

Molecular Formula: C20H15N5O6S2

Molecular Weight: 485.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCOc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2sccc2[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H15N5O6S2/c1-2-12-31-20-19(21-10-11-22-20)24-33(29,30)15-5-3-14(4-6-15)23-18(26)8-7-17-16(25(27)28)9-13-32-17/h1,3-11,13H,12H2,(H,21,24)(H,23,26)/b8-7+

Standard InChI Key:  OJZVHLNZYVNKKI-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA3220914

   (E)-3-(3-nitrothiophen-2-yl)-N-[4-[(3-prop-2-ynoxypyrazin-2-yl)sulfamoyl]phenyl]prop-2-enamide

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: 485.50

Molecular Weight (Monoisotopic): 485.0464

AlogP: 2.91

#Rotatable Bonds: 9

Polar Surface Area: 153.42

Molecular Species: ACID

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.70

CX Basic pKa: ┄

CX LogP: 2.73

CX LogD: 1.85

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.20

Np Likeness Score: -1.86

References

1. Liao D, Sun L, Liu W, He S, Wang X, Lei X.  (2014)  Necrosulfonamide inhibits necroptosis by selectively targeting the mixed lineage kinase domain-like protein,  5  (3): [10.1039/C3MD00278K]

Source

Source(1):

• Scientific Literature