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

ID: ALA4459842

Chembl Id: CHEMBL4459842

PubChem CID: 46931035

Max Phase: Preclinical

Molecular Formula: C16H19N3O6S

Molecular Weight: 381.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C16H19N3O6S/c1-18(14-8-9-26(24,25)11-14)16(21)10-17-15(20)7-4-12-2-5-13(6-3-12)19(22)23/h2-7,14H,8-11H2,1H3,(H,17,20)/b7-4+

Standard InChI Key:  QJYRGYNBEBEPBW-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA4459842

   (E)-N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3-(4-nitrophenyl)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: 381.41

Molecular Weight (Monoisotopic): 381.0995

AlogP: 0.37

#Rotatable Bonds: 6

Polar Surface Area: 126.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.02

CX Basic pKa: ┄

CX LogP: -0.61

CX LogD: -0.61

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -1.77

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data