SID160843247

ID: ALA3186500

Chembl Id: CHEMBL3186500

PubChem CID: 70701239

Max Phase: Preclinical

Molecular Formula: C27H29ClN2O3

Molecular Weight: 464.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)C1(CCOc2ccccc2)CCN(Cc2ccc(O)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C27H29ClN2O3/c28-24-19-21(11-12-25(24)31)20-30-16-13-27(14-17-30,15-18-33-23-9-5-2-6-10-23)26(32)29-22-7-3-1-4-8-22/h1-12,19,31H,13-18,20H2,(H,29,32)

Standard InChI Key:  QHMZVFUKNGYBOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3186500

   1-[(3-chloro-4-hydroxyphenyl)methyl]-4-(2-phenoxyethyl)-N-phenylpiperidine-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: 464.99

Molecular Weight (Monoisotopic): 464.1867

AlogP: 5.74

#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: 7.53

CX LogP: 5.08

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.91

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