N,N'-Bis(2-fluoro-4-(trifluoromethyl)phenyl)-2-methylenesuccinamide

ID: ALA4590895

Chembl Id: CHEMBL4590895

PubChem CID: 155568450

Max Phase: Preclinical

Molecular Formula: C19H12F8N2O2

Molecular Weight: 452.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(CC(=O)Nc1ccc(C(F)(F)F)cc1F)C(=O)Nc1ccc(C(F)(F)F)cc1F

Standard InChI:  InChI=1S/C19H12F8N2O2/c1-9(17(31)29-15-5-3-11(8-13(15)21)19(25,26)27)6-16(30)28-14-4-2-10(7-12(14)20)18(22,23)24/h2-5,7-8H,1,6H2,(H,28,30)(H,29,31)

Standard InChI Key:  WAOYAPKXLWXSGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4590895

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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: 452.30

Molecular Weight (Monoisotopic): 452.0771

AlogP: 5.53

#Rotatable Bonds: 5

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.60

CX Basic pKa:

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -0.93

References

1. Sethy B, Hsieh CF, Lin TJ, Hu PY, Chen YL, Lin CY, Tseng SN, Horng JT, Hsieh PW..  (2019)  Design, Synthesis, and Biological Evaluation of Itaconic Acid Derivatives as Potential Anti-Influenza Agents.,  62  (5): [PMID:30753063] [10.1021/acs.jmedchem.8b01683]

Source

Source(1):

• Scientific Literature