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

ID: ALA4441448

Chembl Id: CHEMBL4441448

PubChem CID: 46931030

Max Phase: Preclinical

Molecular Formula: C18H23N3O6S

Molecular Weight: 409.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H23N3O6S/c1-19(13-18(23)20(2)15-9-11-28(26,27)12-10-15)17(22)8-5-14-3-6-16(7-4-14)21(24)25/h3-8,15H,9-13H2,1-2H3/b8-5+

Standard InChI Key:  SIDCPQYHKWYGPV-VMPITWQZSA-N

Alternative Forms

1. Parent:

   

   ALA4441448

   (E)-N-[2-[(1,1-dioxothian-4-yl)-methylamino]-2-oxoethyl]-N-methyl-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: 409.46

Molecular Weight (Monoisotopic): 409.1308

AlogP: 1.10

#Rotatable Bonds: 6

Polar Surface Area: 117.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.33

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -1.55

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data