N-[4-(2-Chlorobenzyloxy)-3-methoxybenzylidene]-N'-thiazol-2-yl-hydrazine

ID: ALA4475261

Chembl Id: CHEMBL4475261

PubChem CID: 5710352

Max Phase: Preclinical

Molecular Formula: C18H16ClN3O2S

Molecular Weight: 373.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/Nc2nccs2)ccc1OCc1ccccc1Cl

Standard InChI:  InChI=1S/C18H16ClN3O2S/c1-23-17-10-13(11-21-22-18-20-8-9-25-18)6-7-16(17)24-12-14-4-2-3-5-15(14)19/h2-11H,12H2,1H3,(H,20,22)/b21-11+

Standard InChI Key:  AUGJZYMSSXGNJA-SRZZPIQSSA-N

Alternative Forms

1. Parent:

   

   ALA4475261

   N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-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: 373.87

Molecular Weight (Monoisotopic): 373.0652

AlogP: 4.83

#Rotatable Bonds: 7

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: 11.88

CX Basic pKa: 4.58

CX LogP: 5.16

CX LogD: 5.15

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -1.84

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