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

ID: ALA4463501

Chembl Id: CHEMBL4463501

PubChem CID: 5711373

Max Phase: Preclinical

Molecular Formula: C17H13BrFN3OS

Molecular Weight: 406.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1Br

Standard InChI:  InChI=1S/C17H13BrFN3OS/c1-23-16-7-2-11(8-14(16)18)9-20-22-17-21-15(10-24-17)12-3-5-13(19)6-4-12/h2-10H,1H3,(H,21,22)/b20-9+

Standard InChI Key:  WXMQGAUBPHQWQO-AWQFTUOYSA-N

Alternative Forms

1. Parent:

   

   ALA4463501

   N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-(4-fluorophenyl)-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: 406.28

Molecular Weight (Monoisotopic): 404.9947

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 46.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.83

CX Basic pKa: 4.64

CX LogP: 5.93

CX LogD: 5.92

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.47

Np Likeness Score: -1.99

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