ID: ALA4483579

Max Phase: Preclinical

Molecular Formula: C17H13N5O6S

Molecular Weight: 415.39

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc([N+](=O)[O-])c1O

Standard InChI:  InChI=1S/C17H13N5O6S/c1-28-15-7-10(6-14(16(15)23)22(26)27)8-18-20-17-19-13(9-29-17)11-2-4-12(5-3-11)21(24)25/h2-9,23H,1H3,(H,19,20)/b18-8+

Standard InChI Key:  GUBLCNOQNYJEJS-QGMBQPNBSA-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: 415.39

Molecular Weight (Monoisotopic): 415.0587

AlogP: 3.79

#Rotatable Bonds: 7

Polar Surface Area: 153.02

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.16

CX Basic pKa: 4.30

CX LogP: 4.60

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.34

Np Likeness Score: -1.69

References

1. Kovalenko OP, Volynets GP, Rybak MY, Starosyla SA, Gudzera OI, Lukashov SS, Bdzhola VG, Yarmoluk SM, Boshoff HI, Tukalo MA..  (2019)  Dual-target inhibitors of mycobacterial aminoacyl-tRNA synthetases among N-benzylidene-N'-thiazol-2-yl-hydrazines.,  10  (12): [PMID:32206244] [10.1039/C9MD00347A]

Source

Source(1):

• Scientific Literature