N-(3-Bromo-4-methoxybenzylidene)-N'-thiazol-2-yl-hydrazine

ID: ALA4440086

Chembl Id: CHEMBL4440086

PubChem CID: 5711371

Max Phase: Preclinical

Molecular Formula: C11H10BrN3OS

Molecular Weight: 312.19

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/Nc2nccs2)cc1Br

Standard InChI:  InChI=1S/C11H10BrN3OS/c1-16-10-3-2-8(6-9(10)12)7-14-15-11-13-4-5-17-11/h2-7H,1H3,(H,13,15)/b14-7+

Standard InChI Key:  CFKUUSOBHDZLKB-VGOFMYFVSA-N

Associated Targets(non-human)

leuS Leucine--tRNA ligase (91 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 312.19Molecular Weight (Monoisotopic): 310.9728AlogP: 3.36#Rotatable Bonds: 4
Polar Surface Area: 46.51Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.92CX Basic pKa: 4.48CX LogP: 3.75CX LogD: 3.75
Aromatic Rings: 2Heavy Atoms: 17QED Weighted: 0.70Np Likeness Score: -1.88

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