SID160843259

ID: ALA3186225

Chembl Id: CHEMBL3186225

Cas Number: 1642375-66-3

PubChem CID: 70701262

Max Phase: Preclinical

Molecular Formula: C24H31ClN2O3

Molecular Weight: 430.98

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H31ClN2O3/c1-3-26(2)23(29)24(13-16-30-20-7-5-4-6-8-20)11-14-27(15-12-24)18-19-9-10-22(28)21(25)17-19/h4-10,17,28H,3,11-16,18H2,1-2H3

Standard InChI Key:  AYJKPBTXOIHUFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3186225

   Bepristat 1a

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: 430.98

Molecular Weight (Monoisotopic): 430.2023

AlogP: 4.58

#Rotatable Bonds: 8

Polar Surface Area: 53.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.18

CX Basic pKa: 7.53

CX LogP: 3.65

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.87

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