(2Z)-2-{2-[4-Nitrophenyl]hydrazinylidene}-4,4,4-trifluoro-3-oxobutanoic acid

ID: ALA4461638

Chembl Id: CHEMBL4461638

PubChem CID: 155528504

Max Phase: Preclinical

Molecular Formula: C10H6F3N3O5

Molecular Weight: 305.17

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H6F3N3O5/c11-10(12,13)8(17)7(9(18)19)15-14-5-1-3-6(4-2-5)16(20)21/h1-4,14H,(H,18,19)/b15-7-

Standard InChI Key:  SHSKWYPAXJRLNU-CHHVJCJISA-N

Alternative Forms

1. Parent:

   

   ALA4461638

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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: 305.17

Molecular Weight (Monoisotopic): 305.0260

AlogP: 1.58

#Rotatable Bonds: 5

Polar Surface Area: 121.90

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: -0.94

CX Basic pKa: ┄

CX LogP: 3.54

CX LogD: -1.49

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.37

Np Likeness Score: -1.22

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