(2Z)-2-{2-[4-(Ethoxycarbonyl)phenyl]hydrazinylidene}-4,4,4-triflouro-3-oxobutanoic acid

ID: ALA4585339

Chembl Id: CHEMBL4585339

PubChem CID: 155567792

Max Phase: Preclinical

Molecular Formula: C13H11F3N2O5

Molecular Weight: 332.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C13H11F3N2O5/c1-2-23-12(22)7-3-5-8(6-4-7)17-18-9(11(20)21)10(19)13(14,15)16/h3-6,17H,2H2,1H3,(H,20,21)/b18-9-

Standard InChI Key:  YHQRSLFYWKOZQQ-NVMNQCDNSA-N

Alternative Forms

1. Parent:

   

   ALA4585339

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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: 332.23

Molecular Weight (Monoisotopic): 332.0620

AlogP: 1.85

#Rotatable Bonds: 6

Polar Surface Area: 105.06

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.32

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: -1.01

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: -0.79

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