SID160843250

ID: ALA3183470

Chembl Id: CHEMBL3183470

PubChem CID: 70701238

Max Phase: Preclinical

Molecular Formula: C23H26ClNO5

Molecular Weight: 431.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(CCOc2ccccc2)CCN(C(=O)c2ccc(O)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C23H26ClNO5/c1-2-29-22(28)23(12-15-30-18-6-4-3-5-7-18)10-13-25(14-11-23)21(27)17-8-9-20(26)19(24)16-17/h3-9,16,26H,2,10-15H2,1H3

Standard InChI Key:  RPMDZCDHJZIPPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3183470

   Ethyl 1-(3-chloro-4-hydroxybenzoyl)-4-(2-phenoxyethyl)piperidine-4-carboxylate

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: 431.92

Molecular Weight (Monoisotopic): 431.1500

AlogP: 4.30

#Rotatable Bonds: 7

Polar Surface Area: 76.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.96

CX Basic pKa: ┄

CX LogP: 4.05

CX LogD: 3.48

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -0.82

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