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

ID: ALA4518916

Chembl Id: CHEMBL4518916

PubChem CID: 46931041

Max Phase: Preclinical

Molecular Formula: C17H22N2O6S2

Molecular Weight: 414.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H22N2O6S2/c1-19(14-9-10-27(24,25)12-14)17(21)11-18-16(20)8-5-13-3-6-15(7-4-13)26(2,22)23/h3-8,14H,9-12H2,1-2H3,(H,18,20)/b8-5+

Standard InChI Key:  NRTIKCITYZDNBM-VMPITWQZSA-N

Alternative Forms

1. Parent:

   

   ALA4518916

   (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-methylsulfonylphenyl)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: 414.51

Molecular Weight (Monoisotopic): 414.0919

AlogP: -0.13

#Rotatable Bonds: 6

Polar Surface Area: 117.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.02

CX Basic pKa: ┄

CX LogP: -1.71

CX LogD: -1.71

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.65

Np Likeness Score: -1.75

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data