(E)-4-([1,1'-biphenyl]-4-yl)-2-(2-(5-bromo-2-methoxybenzylidene)hydrazinyl)thiazole

ID: ALA4527675

PubChem CID: 155545286

Max Phase: Preclinical

Molecular Formula: C23H18BrN3OS

Molecular Weight: 464.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1

Standard InChI:  InChI=1S/C23H18BrN3OS/c1-28-22-12-11-20(24)13-19(22)14-25-27-23-26-21(15-29-23)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-15H,1H3,(H,26,27)/b25-14+

Standard InChI Key:  OFVKCCMLCHQCHN-AFUMVMLFSA-N

Molfile:  

 
     RDKit          2D

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   12.3979  -13.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3977  -13.8908    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.8109  -11.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5202  -11.8362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2263  -11.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   16.1785  -12.6107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2560  -11.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5997  -11.3574    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4527675

   ---

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: 464.39

Molecular Weight (Monoisotopic): 463.0354

AlogP: 6.69

#Rotatable Bonds: 6

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: 11.12

CX Basic pKa: 4.56

CX LogP: 7.44

CX LogD: 7.43

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.26

Np Likeness Score: -1.56

References

1. Pereira PS, Lima MDCA, Neto PPM, Oliveira-Tintino CDM, Tintino SR, Menezes IRA, de Oliveira JF, Marchand P, Coutinho HDM, Rodrigues MDD, da Silva TG..  (2019)  Thiazolidinedione and thiazole derivatives potentiate norfloxacin activity against NorA efflux pump over expression in Staphylococcus aureus 1199B strains.,  27  (17): [PMID:31320212] [10.1016/j.bmc.2019.07.006]

Source

Source(1):

• Scientific Literature