1-(2-{N'-[4-(2-Chlorobenzyloxy)-3-methoxybenzylidene]hydrazino}-4-methylthiazol-5-yl)ethanone

ID: ALA4583445

Chembl Id: CHEMBL4583445

PubChem CID: 5710246

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O3S

Molecular Weight: 429.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/Nc2nc(C)c(C(C)=O)s2)ccc1OCc1ccccc1Cl

Standard InChI:  InChI=1S/C21H20ClN3O3S/c1-13-20(14(2)26)29-21(24-13)25-23-11-15-8-9-18(19(10-15)27-3)28-12-16-6-4-5-7-17(16)22/h4-11H,12H2,1-3H3,(H,24,25)/b23-11+

Standard InChI Key:  SOSZFTSUIHOAQS-FOKLQQMPSA-N

Alternative Forms

1. Parent:

   

   ALA4583445

   1-[2-[(2E)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone

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: 429.93

Molecular Weight (Monoisotopic): 429.0914

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 72.81

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.12

CX Basic pKa: 4.63

CX LogP: 4.98

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.30

Np Likeness Score: -1.81

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