SID160843244

ID: ALA3184286

Chembl Id: CHEMBL3184286

PubChem CID: 70701252

Max Phase: Preclinical

Molecular Formula: C26H33ClN2O3

Molecular Weight: 457.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NC1CCCC1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C26H33ClN2O3/c27-23-18-20(10-11-24(23)30)19-29-15-12-26(13-16-29,25(31)28-21-6-4-5-7-21)14-17-32-22-8-2-1-3-9-22/h1-3,8-11,18,21,30H,4-7,12-17,19H2,(H,28,31)

Standard InChI Key:  CJYXZKCIBAOJFS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3184286

   1-[(3-chloro-4-hydroxyphenyl)methyl]-N-cyclopentyl-4-(2-phenoxyethyl)piperidine-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 457.01

Molecular Weight (Monoisotopic): 456.2180

AlogP: 5.16

#Rotatable Bonds: 8

Polar Surface Area: 61.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.19

CX Basic pKa: 7.54

CX LogP: 4.41

CX LogD: 4.30

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.80

References

1. PubChem BioAssay data set, 

2.  (2016)  Compounds and compounds for use in methods for treating diseases or conditions mediated by protein disulfide isomerase, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data