N-[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

ID: ALA4564131

Chembl Id: CHEMBL4564131

PubChem CID: 46931045

Max Phase: Preclinical

Molecular Formula: C17H19F3N2O4S

Molecular Weight: 404.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)CNC(=O)/C=C/c1cccc(C(F)(F)F)c1)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C17H19F3N2O4S/c1-22(14-7-8-27(25,26)11-14)16(24)10-21-15(23)6-5-12-3-2-4-13(9-12)17(18,19)20/h2-6,9,14H,7-8,10-11H2,1H3,(H,21,23)/b6-5+

Standard InChI Key:  IJKNDGHDQWGFBL-AATRIKPKSA-N

Alternative Forms

1. Parent:

   

   ALA4564131

   (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide

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: 404.41

Molecular Weight (Monoisotopic): 404.1018

AlogP: 1.48

#Rotatable Bonds: 5

Polar Surface Area: 83.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.96

CX Basic pKa: ┄

CX LogP: 0.33

CX LogD: 0.33

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.80

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data