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

ID: ALA4546705

Chembl Id: CHEMBL4546705

PubChem CID: 46931036

Max Phase: Preclinical

Molecular Formula: C17H21N3O6S

Molecular Weight: 395.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)CNC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C1CCS(=O)(=O)CC1

Standard InChI:  InChI=1S/C17H21N3O6S/c1-19(14-8-10-27(25,26)11-9-14)17(22)12-18-16(21)7-4-13-2-5-15(6-3-13)20(23)24/h2-7,14H,8-12H2,1H3,(H,18,21)/b7-4+

Standard InChI Key:  FYZZEFGWCGMMPU-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA4546705

   (E)-N-[2-[(1,1-dioxothian-4-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: 395.44

Molecular Weight (Monoisotopic): 395.1151

AlogP: 0.76

#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: 13.09

CX Basic pKa: ┄

CX LogP: -0.55

CX LogD: -0.55

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.55

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data