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

ID: ALA4470548

Chembl Id: CHEMBL4470548

PubChem CID: 155534584

Max Phase: Preclinical

Molecular Formula: C25H33NO4S

Molecular Weight: 443.61

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H33NO4S/c1-3-5-7-18-26(19-8-6-4-2)31(29,30)24-15-13-22(14-16-24)25(28)17-12-21-10-9-11-23(27)20-21/h9-17,20,27H,3-8,18-19H2,1-2H3/b17-12+

Standard InChI Key:  RYIJKZMXBBDLBU-SFQUDFHCSA-N

Alternative Forms

1. Parent:

   

   ALA4470548

   ---

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: 443.61

Molecular Weight (Monoisotopic): 443.2130

AlogP: 5.66

#Rotatable Bonds: 13

Polar Surface Area: 74.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.41

CX Basic pKa: ┄

CX LogP: 6.18

CX LogD: 6.17

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.25

Np Likeness Score: -0.52

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