6,7-dideoxy-6-fluorocasuarine

ID: ALA5281905

Chembl Id: CHEMBL5281905

Max Phase: Preclinical

Molecular Formula: C8H14FNO3

Molecular Weight: 191.20

Names and Identifiers

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

Standard InChI:  InChI=1S/C8H14FNO3/c9-4-1-5-7(12)8(13)6(3-11)10(5)2-4/h4-8,11-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1

Standard InChI Key:  BFECHUAZUACWEL-FMDGEEDCSA-N

Alternative Forms

1. Parent:

   

   ALA5281905

   ---

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: 191.20

Molecular Weight (Monoisotopic): 191.0958

AlogP: -1.50

#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: 7.55

CX LogP: -1.66

CX LogD: -2.05

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.47

Np Likeness Score: 1.23

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