SID47198156

ID: ALA1536119

Chembl Id: CHEMBL1536119

PubChem CID: 23723882

Max Phase: Preclinical

Molecular Formula: C23H28ClNO4

Molecular Weight: 417.93

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H28ClNO4/c1-2-28-22(27)23(12-15-29-19-6-4-3-5-7-19)10-13-25(14-11-23)17-18-8-9-21(26)20(24)16-18/h3-9,16,26H,2,10-15,17H2,1H3

Standard InChI Key:  DCLHRRNJOZJGKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1536119

   Ethyl 1-(3-chloro-4-hydroxybenzyl)-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: 417.93

Molecular Weight (Monoisotopic): 417.1707

AlogP: 4.66

#Rotatable Bonds: 8

Polar Surface Area: 59.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.01

CX Basic pKa: 7.12

CX LogP: 4.29

CX LogD: 4.36

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -0.73

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (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