(E)-4-(3-(3-Cyanophenyl)acryloyl)-N,N-dipentylbenzenesulfonamide

ID: ALA4459949

Chembl Id: CHEMBL4459949

PubChem CID: 155527580

Max Phase: Preclinical

Molecular Formula: C26H32N2O3S

Molecular Weight: 452.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCN(CCCCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C#N)c2)cc1

Standard InChI:  InChI=1S/C26H32N2O3S/c1-3-5-7-18-28(19-8-6-4-2)32(30,31)25-15-13-24(14-16-25)26(29)17-12-22-10-9-11-23(20-22)21-27/h9-17,20H,3-8,18-19H2,1-2H3/b17-12+

Standard InChI Key:  KSVZDKHRYOARAP-SFQUDFHCSA-N

Alternative Forms

1. Parent:

   

   ALA4459949

   ---

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: 452.62

Molecular Weight (Monoisotopic): 452.2134

AlogP: 5.83

#Rotatable Bonds: 13

Polar Surface Area: 78.24

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.34

CX LogD: 6.34

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -1.06

References

1. Yang S, Shergalis A, Lu D, Kyani A, Liu Z, Ljungman M, Neamati N..  (2019)  Design, Synthesis, and Biological Evaluation of Novel Allosteric Protein Disulfide Isomerase Inhibitors.,  62  (7): [PMID:30759340] [10.1021/acs.jmedchem.8b01951]

Source

Source(1):

• Scientific Literature