N-(2,3-Dimethoxybenzylidene)-N'-(4-methylthiazol-2-yl)hydrazine

ID: ALA4454258

Chembl Id: CHEMBL4454258

PubChem CID: 5348765

Max Phase: Preclinical

Molecular Formula: C13H15N3O2S

Molecular Weight: 277.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(/C=N/Nc2nc(C)cs2)c1OC

Standard InChI:  InChI=1S/C13H15N3O2S/c1-9-8-19-13(15-9)16-14-7-10-5-4-6-11(17-2)12(10)18-3/h4-8H,1-3H3,(H,15,16)/b14-7+

Standard InChI Key:  ZBAMTDSQDYSJPE-VGOFMYFVSA-N

Alternative Forms

1. Parent:

   

   ALA4454258

   N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine

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

Calculated Properties

Molecular Weight: 277.35

Molecular Weight (Monoisotopic): 277.0885

AlogP: 2.91

#Rotatable Bonds: 5

Polar Surface Area: 55.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.29

CX Basic pKa: 4.57

CX LogP: 2.96

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.67

Np Likeness Score: -1.94

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