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

ID: ALA5188105

Chembl Id: CHEMBL5188105

PubChem CID: 168278968

Max Phase: Preclinical

Molecular Formula: C10H13ClFNO2

Molecular Weight: 197.21

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H12FNO2.ClH/c11-7-3-1-6(2-4-7)9-10(14)8(13)5-12-9;/h1-4,8-10,12-14H,5H2;1H/t8-,9-,10+;/m1./s1

Standard InChI Key:  RXPFAEQGPKIXCM-RIHXGJNQSA-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: 197.21

Molecular Weight (Monoisotopic): 197.0852

AlogP: 0.19

#Rotatable Bonds: 1

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: 13.31

CX Basic pKa: 8.81

CX LogP: 0.30

CX LogD: -1.11

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.60

Np Likeness Score: 0.29

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