4-{[4-(2,4-Dichlorophenyl)thiazol-2-yl]hydrazonomethyl}benzoic acid

ID: ALA4460948

Chembl Id: CHEMBL4460948

PubChem CID: 9582726

Max Phase: Preclinical

Molecular Formula: C17H11Cl2N3O2S

Molecular Weight: 392.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1

Standard InChI:  InChI=1S/C17H11Cl2N3O2S/c18-12-5-6-13(14(19)7-12)15-9-25-17(21-15)22-20-8-10-1-3-11(4-2-10)16(23)24/h1-9H,(H,21,22)(H,23,24)/b20-8+

Standard InChI Key:  CEOBBJDZSJPYKL-DNTJNYDQSA-N

Alternative Forms

1. Parent:

   

   ALA4460948

   (E)-4-((2-(4-(2,4-dichlorophenyl)thiazol-2-yl)hydrazono)methyl)benzoic acid

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: 392.27

Molecular Weight (Monoisotopic): 390.9949

AlogP: 5.26

#Rotatable Bonds: 5

Polar Surface Area: 74.58

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.77

CX Basic pKa: 4.48

CX LogP: 5.24

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -1.89

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