SID47201141

ID: ALA3190435

Chembl Id: CHEMBL3190435

PubChem CID: 9582639

Max Phase: Preclinical

Molecular Formula: C11H10N4O2S

Molecular Weight: 262.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1

Standard InChI:  InChI=1S/C11H10N4O2S/c1-8-7-18-11(13-8)14-12-6-9-2-4-10(5-3-9)15(16)17/h2-7H,1H3,(H,13,14)/b12-6+

Standard InChI Key:  ZMWCJPPJLMNUGJ-WUXMJOGZSA-N

Alternative Forms

1. Parent:

   

   ALA3190435

   N-(4-Methyl-thiazol-2-yl)-N'-(4-nitro-benzylidene)-hydrazine

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

Calculated Properties

Molecular Weight: 262.29

Molecular Weight (Monoisotopic): 262.0524

AlogP: 2.81

#Rotatable Bonds: 4

Polar Surface Area: 80.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.63

CX Basic pKa: 4.41

CX LogP: 3.22

CX LogD: 3.21

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.52

Np Likeness Score: -2.67

References

1. PubChem BioAssay data set, 

2. 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(2):

• Scientific Literature
• PubChem BioAssays