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

ID: ALA5278321

Max Phase: Preclinical

Molecular Formula: C26H18ClN5O4S

Molecular Weight: 531.98

Names and Identifiers

Canonical SMILES:  COc1cc(/C=N/Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1Oc1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C26H18ClN5O4S/c1-35-25-12-16(2-9-24(25)36-23-10-11-28-21-13-18(27)5-8-20(21)23)14-29-31-26-30-22(15-37-26)17-3-6-19(7-4-17)32(33)34/h2-15H,1H3,(H,30,31)/b29-14+

Standard InChI Key:  YNTOLCJGAHTALP-IPPBACCNSA-N

Molfile:  

 
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M  CHG  2  35   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5278321

   ---

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: 531.98

Molecular Weight (Monoisotopic): 531.0768

AlogP: 7.17

#Rotatable Bonds: 8

Polar Surface Area: 111.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.75

CX Basic pKa: 4.96

CX LogP: 7.22

CX LogD: 7.21

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.13

Np Likeness Score: -1.60

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