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

ID: ALA4454367

Chembl Id: CHEMBL4454367

PubChem CID: 46931046

Max Phase: Preclinical

Molecular Formula: C17H21N3O6S

Molecular Weight: 395.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N(C)C1CCS(=O)(=O)C1

Standard InChI:  InChI=1S/C17H21N3O6S/c1-12(17(22)19(2)15-9-10-27(25,26)11-15)18-16(21)8-5-13-3-6-14(7-4-13)20(23)24/h3-8,12,15H,9-11H2,1-2H3,(H,18,21)/b8-5+/t12-,15?/m0/s1

Standard InChI Key:  UBJGMINEBGZOBD-IXMUQMNPSA-N

Alternative Forms

1. Parent:

   

   ALA4454367

   (2S)-N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[[(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: 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: 12.64

CX Basic pKa: ┄

CX LogP: -0.04

CX LogD: -0.04

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.58

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data