SID160843238

ID: ALA3181860

Chembl Id: CHEMBL3181860

PubChem CID: 70701251

Max Phase: Preclinical

Molecular Formula: C24H30ClNO4

Molecular Weight: 431.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2ccc(OC)c(Cl)c2)CC1

Standard InChI:  InChI=1S/C24H30ClNO4/c1-3-29-23(27)24(13-16-30-20-7-5-4-6-8-20)11-14-26(15-12-24)18-19-9-10-22(28-2)21(25)17-19/h4-10,17H,3,11-16,18H2,1-2H3

Standard InChI Key:  DHZPVOBOBOZKRK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3181860

   Ethyl 1-[(3-chloro-4-methoxyphenyl)methyl]-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: 431.96

Molecular Weight (Monoisotopic): 431.1863

AlogP: 4.96

#Rotatable Bonds: 9

Polar Surface Area: 48.00

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.19

CX LogP: 4.83

CX LogD: 4.62

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

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