N,N'-Bis(2,4-difluorophenyl)-2-methylenesuccinamide

ID: ALA4454559

Chembl Id: CHEMBL4454559

PubChem CID: 3648870

Max Phase: Preclinical

Molecular Formula: C17H12F4N2O2

Molecular Weight: 352.29

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H12F4N2O2/c1-9(17(25)23-15-5-3-11(19)8-13(15)21)6-16(24)22-14-4-2-10(18)7-12(14)20/h2-5,7-8H,1,6H2,(H,22,24)(H,23,25)

Standard InChI Key:  IHEOJXHMBNVNAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454559

   N,N'-bis(2,4-difluorophenyl)-2-methylidenebutanediamide

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: 352.29

Molecular Weight (Monoisotopic): 352.0835

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.73

CX Basic pKa:

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: -1.05

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]

2. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(2):

• Scientific Literature
• MMV Malaria HGL