N-[2-[(1,1-dioxothiolan-3-yl)-methyl-amino]-2-oxo-ethyl]-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide

ID: ALA4466156

Chembl Id: CHEMBL4466156

PubChem CID: 46931033

Max Phase: Preclinical

Molecular Formula: C17H19F3N2O5S

Molecular Weight: 420.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)CNC(=O)/C=C/c1ccc(OC(F)(F)F)cc1)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C17H19F3N2O5S/c1-22(13-8-9-28(25,26)11-13)16(24)10-21-15(23)7-4-12-2-5-14(6-3-12)27-17(18,19)20/h2-7,13H,8-11H2,1H3,(H,21,23)/b7-4+

Standard InChI Key:  ZEIHWPGQMUBMQG-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA4466156

   (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-[4-(trifluoromethoxy)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: 420.41

Molecular Weight (Monoisotopic): 420.0967

AlogP: 1.36

#Rotatable Bonds: 6

Polar Surface Area: 92.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.87

CX Basic pKa: ┄

CX LogP: 0.88

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.70

Np Likeness Score: -1.59

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data