ID: ALA4760564

Max Phase: Preclinical

Molecular Formula: C16H11N5O2S

Molecular Weight: 337.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nnsc1C(=O)Nc1nc2cc(-c3ccccn3)ccc2o1

Standard InChI:  InChI=1S/C16H11N5O2S/c1-9-14(24-21-20-9)15(22)19-16-18-12-8-10(5-6-13(12)23-16)11-4-2-3-7-17-11/h2-8H,1H3,(H,18,19,22)

Standard InChI Key:  RZNUHVTXIGCLKJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 337.36

Molecular Weight (Monoisotopic): 337.0633

AlogP: 3.30

#Rotatable Bonds: 3

Polar Surface Area: 93.80

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.85

CX Basic pKa: 4.30

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -2.30

References

1. Li D,Liu C,Jiang X,Lin Y,Zhang J,Li Y,You X,Jiang W,Chen M,Xu Y,Si S.  (2021)  Design, synthesis, and evaluation of substituted 2-acylamide-1,3-benzo[d]zole analogues as agents against MDR- and XDR-MTB.,  209  [PMID:33069433] [10.1016/j.ejmech.2020.112898]

Source

Source(1):

• Scientific Literature