ID: ALA3596431

Max Phase: Preclinical

Molecular Formula: C14H9BrN2O3S

Molecular Weight: 365.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O

Standard InChI:  InChI=1S/C14H9BrN2O3S/c15-7-2-1-3-8(4-7)16-14-17-10-6-11(18)9(13(19)20)5-12(10)21-14/h1-6,18H,(H,16,17)(H,19,20)

Standard InChI Key:  KYLBEQUYHODPLX-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: 365.21

Molecular Weight (Monoisotopic): 363.9517

AlogP: 4.21

#Rotatable Bonds: 3

Polar Surface Area: 82.45

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.42

CX Basic pKa: 2.55

CX LogP: 4.70

CX LogD: 1.59

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.65

Np Likeness Score: -1.55

References

1. He R, Bai Y, Yu ZH, Wu L, Gunawan AM, Zhang ZY..  (2014)  Diversity-Oriented Synthesis for Novel, Selective and Drug-like Inhibitors for a Phosphatase from Mycobacterium Tuberculosis.,  5  (10): [PMID:25505942] [10.1039/c4md00099d]

Source

Source(1):

• Scientific Literature