(E)-3-(5-bromothiophen-2-yl)-N-(4-(N-(3-methoxypyrazin-2-yl)sulfamoyl)phenyl)acrylamide

ID: ALA3220911

Chembl Id: CHEMBL3220911

PubChem CID: 90667445

Max Phase: Preclinical

Molecular Formula: C18H15BrN4O4S2

Molecular Weight: 495.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(Br)s2)cc1

Standard InChI:  InChI=1S/C18H15BrN4O4S2/c1-27-18-17(20-10-11-21-18)23-29(25,26)14-6-2-12(3-7-14)22-16(24)9-5-13-4-8-15(19)28-13/h2-11H,1H3,(H,20,23)(H,22,24)/b9-5+

Standard InChI Key:  KNRCRSVEUBDEFZ-WEVVVXLNSA-N

Alternative Forms

1. Parent:

   

   ALA3220911

   (E)-3-(5-bromothiophen-2-yl)-N-[4-[(3-methoxypyrazin-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: 495.38

Molecular Weight (Monoisotopic): 493.9718

AlogP: 3.76

#Rotatable Bonds: 7

Polar Surface Area: 110.28

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.70

CX Basic pKa: ┄

CX LogP: 3.50

CX LogD: 2.62

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -2.02

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