(2Z)-[2-(4-Methoxyphenyl)hydrazinylidene]-3-oxobutanoic acid

ID: ALA4468853

Chembl Id: CHEMBL4468853

PubChem CID: 155533167

Max Phase: Preclinical

Molecular Formula: C11H12N2O4

Molecular Weight: 236.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(N/N=C(/C(C)=O)C(=O)O)cc1

Standard InChI:  InChI=1S/C11H12N2O4/c1-7(14)10(11(15)16)13-12-8-3-5-9(17-2)6-4-8/h3-6,12H,1-2H3,(H,15,16)/b13-10-

Standard InChI Key:  MZHFFTDQLZNXTK-RAXLEYEMSA-N

Alternative Forms

1. Parent:

   

   ALA4468853

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 236.23

Molecular Weight (Monoisotopic): 236.0797

AlogP: 1.14

#Rotatable Bonds: 5

Polar Surface Area: 87.99

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.06

CX Basic pKa: ┄

CX LogP: 2.31

CX LogD: -0.40

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.45

Np Likeness Score: -0.57

References

1. Khudina OG, Makhaeva GF, Elkina NA, Boltneva NP, Serebryakova OG, Shchegolkov EV, Rudakova EV, Lushchekina SV, Burgart YV, Bachurin SO, Richardson RJ, Saloutin VI..  (2019)  Synthesis of 2-arylhydrazinylidene-3-oxo-4,4,4-trifluorobutanoic acids as new selective carboxylesterase inhibitors and radical scavengers.,  29  (23): [PMID:31640885] [10.1016/j.bmcl.2019.126716]

Source

Source(1):

• Scientific Literature