4-(4-bromophenyl)-2-(2-(4-((7-chloroquinolin-4-yl)oxy)-3-methoxybenzylidene)hydrazinyl)thiazole

ID: ALA5274984

Max Phase: Preclinical

Molecular Formula: C26H18BrClN4O2S

Molecular Weight: 565.88

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1Oc1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C26H18BrClN4O2S/c1-33-25-12-16(14-30-32-26-31-22(15-35-26)17-3-5-18(27)6-4-17)2-9-24(25)34-23-10-11-29-21-13-19(28)7-8-20(21)23/h2-15H,1H3,(H,31,32)/b30-14+

Standard InChI Key:  FJIPVDPWPQCWRY-AMVVHIIESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5274984

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 565.88

Molecular Weight (Monoisotopic): 564.0022

AlogP: 8.02

#Rotatable Bonds: 7

Polar Surface Area: 68.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.76

CX Basic pKa: 4.97

CX LogP: 8.05

CX LogD: 8.04

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -1.48

References

1. Dighe SN, Collet TA..  (2020)  Recent advances in DNA gyrase-targeted antimicrobial agents.,  199  [PMID:32460040] [10.1016/j.ejmech.2020.112326]

Source

Source(1):

• Scientific Literature