ID: ALA4756546

Max Phase: Preclinical

Molecular Formula: C15H16N4O2S

Molecular Weight: 316.39

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nnsc1C(=O)Nc1nc2cc(C(C)(C)C)ccc2o1

Standard InChI:  InChI=1S/C15H16N4O2S/c1-8-12(22-19-18-8)13(20)17-14-16-10-7-9(15(2,3)4)5-6-11(10)21-14/h5-7H,1-4H3,(H,16,17,20)

Standard InChI Key:  NBPNPZLYMXCMJE-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: 316.39

Molecular Weight (Monoisotopic): 316.0994

AlogP: 3.54

#Rotatable Bonds: 2

Polar Surface Area: 80.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.86

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -2.28

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