6-Ethoxy-6-oxo-5-(2-p-tolylhydrazono)hexanoic acid

ID: ALA1950176

Chembl Id: CHEMBL1950176

PubChem CID: 57391056

Max Phase: Preclinical

Molecular Formula: C15H20N2O4

Molecular Weight: 292.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(C)cc1

Standard InChI:  InChI=1S/C15H20N2O4/c1-3-21-15(20)13(5-4-6-14(18)19)17-16-12-9-7-11(2)8-10-12/h7-10,16H,3-6H2,1-2H3,(H,18,19)/b17-13-

Standard InChI Key:  BCJXRHSQFGELMD-LGMDPLHJSA-N

Alternative Forms

1. Parent:

   

   ALA1950176

   (5Z)-6-ethoxy-5-[(4-methylphenyl)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: 292.33

Molecular Weight (Monoisotopic): 292.1423

AlogP: 2.58

#Rotatable Bonds: 8

Polar Surface Area: 87.99

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.22

CX Basic pKa: 0.29

CX LogP: 3.70

CX LogD: 0.15

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.44

Np Likeness Score: -0.41

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