(2R,3R,4R)-2-(1,1'-biphenyl)pyrrolidine-3,4-diol hydrochloride

ID: ALA5204126

Chembl Id: CHEMBL5204126

PubChem CID: 168293905

Max Phase: Preclinical

Molecular Formula: C16H18ClNO2

Molecular Weight: 255.32

Names and Identifiers

Canonical SMILES:  Cl.O[C@H]1[C@H](O)CN[C@@H]1c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C16H17NO2.ClH/c18-14-10-17-15(16(14)19)13-8-6-12(7-9-13)11-4-2-1-3-5-11;/h1-9,14-19H,10H2;1H/t14-,15-,16+;/m1./s1

Standard InChI Key:  KNWLMXMXWWBPBH-IFKKJYDISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 255.32

Molecular Weight (Monoisotopic): 255.1259

AlogP: 1.72

#Rotatable Bonds: 2

Polar Surface Area: 52.49

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.30

CX Basic pKa: 8.94

CX LogP: 1.81

CX LogD: 0.26

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.77

Np Likeness Score: 0.51

References

1. Wang JZ, Shimadate Y, Kise M, Kato A, Jia YM, Li YX, Fleet GWJ, Yu CY..  (2022)  trans, trans-2-C-Aryl-3,4-dihydroxypyrrolidines as potent and selective β-glucosidase inhibitors: Pharmacological chaperones for Gaucher disease.,  238  [PMID:35675756] [10.1016/j.ejmech.2022.114499]

Source

Source(1):

• Scientific Literature