ID: ALA2086888

Max Phase: Preclinical

Molecular Formula: C9H7BrN2OS

Molecular Weight: 271.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cnn(C(=O)c2ccc(Br)s2)c1

Standard InChI:  InChI=1S/C9H7BrN2OS/c1-6-4-11-12(5-6)9(13)7-2-3-8(10)14-7/h2-5H,1H3

Standard InChI Key:  PUGDJGPKOBKDIP-UHFFFAOYSA-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: 271.14

Molecular Weight (Monoisotopic): 269.9462

AlogP: 2.70

#Rotatable Bonds: 1

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: -2.25

References

1. Prime ME, Andersen OA, Barker JJ, Brooks MA, Cheng RK, Toogood-Johnson I, Courtney SM, Brookfield FA, Yarnold CJ, Marston RW, Johnson PD, Johnsen SF, Palfrey JJ, Vaidya D, Erfan S, Ichihara O, Felicetti B, Palan S, Pedret-Dunn A, Schaertl S, Sternberger I, Ebneth A, Scheel A, Winkler D, Toledo-Sherman L, Beconi M, Macdonald D, Muñoz-Sanjuan I, Dominguez C, Wityak J..  (2012)  Discovery and structure-activity relationship of potent and selective covalent inhibitors of transglutaminase 2 for Huntington's disease.,  55  (3): [PMID:22224594] [10.1021/jm201310y]

Source

Source(1):

• Scientific Literature