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

ID: ALA4550696

Chembl Id: CHEMBL4550696

PubChem CID: 46931047

Max Phase: Preclinical

Molecular Formula: C17H22N2O5S

Molecular Weight: 366.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)NCC(=O)N(C)C2CCS(=O)(=O)C2)cc1

Standard InChI:  InChI=1S/C17H22N2O5S/c1-19(14-9-10-25(22,23)12-14)17(21)11-18-16(20)8-5-13-3-6-15(24-2)7-4-13/h3-8,14H,9-12H2,1-2H3,(H,18,20)/b8-5+

Standard InChI Key:  RYCRNCGPLRMPGA-VMPITWQZSA-N

Alternative Forms

1. Parent:

   

   ALA4550696

   (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methoxyphenyl)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: 366.44

Molecular Weight (Monoisotopic): 366.1249

AlogP: 0.47

#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: 13.41

CX Basic pKa: ┄

CX LogP: -0.71

CX LogD: -0.71

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: -1.45

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data