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

ID: ALA4455218

Chembl Id: CHEMBL4455218

PubChem CID: 46931032

Max Phase: Preclinical

Molecular Formula: C18H23N3O6S

Molecular Weight: 409.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H23N3O6S/c1-20(15-9-12-28(26,27)13-10-15)18(23)8-11-19-17(22)7-4-14-2-5-16(6-3-14)21(24)25/h2-7,15H,8-13H2,1H3,(H,19,22)/b7-4+

Standard InChI Key:  DHXZTXJMNJPJGP-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA4455218

   N-(1,1-dioxothian-4-yl)-N-methyl-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: 409.46

Molecular Weight (Monoisotopic): 409.1308

AlogP: 1.15

#Rotatable Bonds: 7

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: ┄

CX Basic pKa: ┄

CX LogP: -0.31

CX LogD: -0.31

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.50

References

1.  (2015)  Klf5 modulators, 

Source

Source(1):

• Patent Bioactivity Data