N-(1,1-dioxothiolan-3-yl)-3-[[3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide

ID: ALA4471890

Chembl Id: CHEMBL4471890

PubChem CID: 46931048

Max Phase: Preclinical

Molecular Formula: C16H19N3O6S

Molecular Weight: 381.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC(=O)NC1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C16H19N3O6S/c20-15(6-3-12-1-4-14(5-2-12)19(22)23)17-9-7-16(21)18-13-8-10-26(24,25)11-13/h1-6,13H,7-11H2,(H,17,20)(H,18,21)/b6-3+

Standard InChI Key:  RILHURQHCLUVHH-ZZXKWVIFSA-N

Alternative Forms

1. Parent:

   

   ALA4471890

   N-(1,1-dioxothiolan-3-yl)-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propanamide

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: 381.41

Molecular Weight (Monoisotopic): 381.0995

AlogP: 0.42

#Rotatable Bonds: 7

Polar Surface Area: 135.48

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.60

CX LogD: -0.60

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -1.79

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data