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

ID: ALA4461126

Chembl Id: CHEMBL4461126

PubChem CID: 46931040

Max Phase: Preclinical

Molecular Formula: C16H20N2O4S

Molecular Weight: 336.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)CNC(=O)/C=C/c1ccccc1)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C16H20N2O4S/c1-18(14-9-10-23(21,22)12-14)16(20)11-17-15(19)8-7-13-5-3-2-4-6-13/h2-8,14H,9-12H2,1H3,(H,17,19)/b8-7+

Standard InChI Key:  UTZJEEJWEXIAEJ-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA4461126

   (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-phenylprop-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: 336.41

Molecular Weight (Monoisotopic): 336.1144

AlogP: 0.46

#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: 13.56

CX Basic pKa: ┄

CX LogP: -0.55

CX LogD: -0.55

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.57

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data