6-Ethoxy-5-(2-(4-nitrophenyl)hydrazono)-6-oxohexanoic acid

ID: ALA1950175

Chembl Id: CHEMBL1950175

PubChem CID: 57403296

Max Phase: Preclinical

Molecular Formula: C14H17N3O6

Molecular Weight: 323.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C14H17N3O6/c1-2-23-14(20)12(4-3-5-13(18)19)16-15-10-6-8-11(9-7-10)17(21)22/h6-9,15H,2-5H2,1H3,(H,18,19)/b16-12-

Standard InChI Key:  KATNVRLLTXPDPT-VBKFSLOCSA-N

Alternative Forms

1. Parent:

   

   ALA1950175

   (5Z)-6-ethoxy-5-[(4-nitrophenyl)hydrazinylidene]-6-oxohexanoic acid

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: 323.31

Molecular Weight (Monoisotopic): 323.1117

AlogP: 2.18

#Rotatable Bonds: 9

Polar Surface Area: 131.13

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.80

CX Basic pKa:

CX LogP: 3.13

CX LogD: -1.79

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.31

Np Likeness Score: -0.69

References

1. Akladios FN, Nadvi NA, Park J, Hanrahan JR, Kapoor V, Gorrell MD, Church WB..  (2012)  Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I.,  22  (4): [PMID:22281190] [10.1016/j.bmcl.2011.12.138]

Source

Source(1):

• Scientific Literature