2,4-Dichlorobenzoic acid 2-methoxy-4-(thiazol-2-ylhydrazonomethyl)phenyl ester

ID: ALA4471498

Chembl Id: CHEMBL4471498

PubChem CID: 39007847

Max Phase: Preclinical

Molecular Formula: C18H13Cl2N3O3S

Molecular Weight: 422.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/Nc2nccs2)ccc1OC(=O)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C18H13Cl2N3O3S/c1-25-16-8-11(10-22-23-18-21-6-7-27-18)2-5-15(16)26-17(24)13-4-3-12(19)9-14(13)20/h2-10H,1H3,(H,21,23)/b22-10+

Standard InChI Key:  SSKFOHRKHNNUSS-LSHDLFTRSA-N

Alternative Forms

1. Parent:

   

   ALA4471498

   [2-methoxy-4-[(E)-(1,3-thiazol-2-ylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate

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: 422.29

Molecular Weight (Monoisotopic): 421.0055

AlogP: 5.12

#Rotatable Bonds: 6

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: 11.83

CX Basic pKa: 4.23

CX LogP: 5.86

CX LogD: 5.85

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.26

Np Likeness Score: -1.71

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