(2R,3R,4R)-2-(3-phenylpropyl)pyrrolidine-3,4-diol hydrochloride

ID: ALA5181276

Chembl Id: CHEMBL5181276

PubChem CID: 168276808

Max Phase: Preclinical

Molecular Formula: C13H20ClNO2

Molecular Weight: 221.30

Names and Identifiers

Canonical SMILES:  Cl.O[C@H]1[C@H](O)CN[C@@H]1CCCc1ccccc1

Standard InChI:  InChI=1S/C13H19NO2.ClH/c15-12-9-14-11(13(12)16)8-4-7-10-5-2-1-3-6-10;/h1-3,5-6,11-16H,4,7-9H2;1H/t11-,12-,13-;/m1./s1

Standard InChI Key:  LCQAYZKXOHTZMA-NLPVPVDASA-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: 221.30

Molecular Weight (Monoisotopic): 221.1416

AlogP: 0.70

#Rotatable Bonds: 4

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: 13.38

CX Basic pKa: 10.10

CX LogP: 1.34

CX LogD: -1.26

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.70

Np Likeness Score: 1.27

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