(1R,2R,3R,7aR)-6,6-difluoro-3-(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2-diol

ID: ALA5273424

Chembl Id: CHEMBL5273424

Max Phase: Preclinical

Molecular Formula: C8H13F2NO3

Molecular Weight: 209.19

Names and Identifiers

Canonical SMILES:  OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2CC(F)(F)CN12

Standard InChI:  InChI=1S/C8H13F2NO3/c9-8(10)1-4-6(13)7(14)5(2-12)11(4)3-8/h4-7,12-14H,1-3H2/t4-,5-,6-,7-/m1/s1

Standard InChI Key:  YBMGHYUDAQSPAD-DBRKOABJSA-N

Alternative Forms

1. Parent:

   

   ALA5273424

   ---

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: 209.19

Molecular Weight (Monoisotopic): 209.0863

AlogP: -1.21

#Rotatable Bonds: 1

Polar Surface Area: 63.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.21

CX Basic pKa: 5.61

CX LogP: -1.01

CX LogD: -1.02

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.51

Np Likeness Score: 1.34

References

1. Li YX, Wang JZ, Shimadate Y, Kise M, Kato A, Jia YM, Fleet GWJ, Yu CY..  (2022)  C-6 fluorinated casuarines as highly potent and selective amyloglucosidase inhibitors: Synthesis and structure-activity relationship study.,  244  [PMID:36332547] [10.1016/j.ejmech.2022.114852]

Source

Source(1):

• Scientific Literature