ID: ALA5282409

Max Phase: Preclinical

Molecular Formula: C8H15NO4

Molecular Weight: 189.21

Representations

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

Standard InChI:  InChI=1S/C8H15NO4/c10-3-6-8(13)7(12)5-1-4(11)2-9(5)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7+,8+/m0/s1

Standard InChI Key:  CFGFJVAAZQVWOK-SLBCVNJHSA-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

Properties

Molecular Weight: 189.21

Molecular Weight (Monoisotopic): 189.1001

AlogP: -2.48

#Rotatable Bonds: 1

Polar Surface Area: 84.16

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.20

CX Basic pKa: 8.72

CX LogP: -2.55

CX LogD: -3.89

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.37

Np Likeness Score: 1.80

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