ID: ALA3221942

Max Phase: Preclinical

Molecular Formula: C11H8BrNO2S

Molecular Weight: 298.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)/C(S)=C/c1c[nH]c2cc(Br)ccc12

Standard InChI:  InChI=1S/C11H8BrNO2S/c12-7-1-2-8-6(3-10(16)11(14)15)5-13-9(8)4-7/h1-5,13,16H,(H,14,15)/b10-3-

Standard InChI Key:  BTHAZQKLFQMXOX-KMKOMSMNSA-N

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

Properties

Molecular Weight: 298.16

Molecular Weight (Monoisotopic): 296.9459

AlogP: 3.29

#Rotatable Bonds: 2

Polar Surface Area: 53.09

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.05

CX Basic pKa:

CX LogP: 3.00

CX LogD: -0.39

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: -0.05

References

1. Adams SE, Parr C, Miller DJ, Allemann RK, Hallett MB.  (2012)  Potent inhibition of Ca2+-dependent activation of calpain-1 by novel mercaptoacrylates,  3  (5): [10.1039/C2MD00280A]

Source

Source(1):

• Scientific Literature