ID: ALA455419

Max Phase: Preclinical

Molecular Formula: C14H8BrN3S

Molecular Weight: 330.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#C/C(=C\c1csc(Br)c1)c1nc2ccccc2[nH]1

Standard InChI:  InChI=1S/C14H8BrN3S/c15-13-6-9(8-19-13)5-10(7-16)14-17-11-3-1-2-4-12(11)18-14/h1-6,8H,(H,17,18)/b10-5+

Standard InChI Key:  WGYDWSQCRFHYGF-BJMVGYQFSA-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: 330.21

Molecular Weight (Monoisotopic): 328.9622

AlogP: 4.45

#Rotatable Bonds: 2

Polar Surface Area: 52.47

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa: 3.64

CX LogP: 4.41

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.71

Np Likeness Score: -1.94

References

1. Saczewski F, Stencel A, Bieńczak AM, Langowska KA, Michaelis M, Werel W, Hałasa R, Reszka P, Bednarski PJ..  (2008)  Structure-activity relationships of novel heteroaryl-acrylonitriles as cytotoxic and antibacterial agents.,  43  (9): [PMID:18187237] [10.1016/j.ejmech.2007.11.017]

Source

Source(1):

• Scientific Literature