N'-(2-hydroxybenzylidene)-4-(2,4-dichlorophenoxy)butanehydrazide

ID: ALA479368

Chembl Id: CHEMBL479368

Max Phase: Preclinical

Molecular Formula: C17H16Cl2N2O3

Molecular Weight: 367.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O

Standard InChI:  InChI=1S/C17H16Cl2N2O3/c18-13-7-8-16(14(19)10-13)24-9-3-6-17(23)21-20-11-12-4-1-2-5-15(12)22/h1-2,4-5,7-8,10-11,22H,3,6,9H2,(H,21,23)/b20-11+

Standard InChI Key:  INTXPLVFGPOGKD-RGVLZGJSSA-N

Alternative Forms

1. Parent:

   

   ALA479368

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 367.23

Molecular Weight (Monoisotopic): 366.0538

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 70.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.76

CX Basic pKa: 0.76

CX LogP: 4.06

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -1.54

References

1. Finn J, Stidham M, Hilgers M, G C K..  (2008)  Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening.,  18  (14): [PMID:18590962] [10.1016/j.bmcl.2008.06.032]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays