ID: ALA240524

Max Phase: Preclinical

Molecular Formula: C8H15NO6

Molecular Weight: 221.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1

Standard InChI Key:  OVRNDRQMDRJTHS-RTRLPJTCSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 221.21

Molecular Weight (Monoisotopic): 221.0899

AlogP: -3.08

#Rotatable Bonds: 2

Polar Surface Area: 119.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.60

CX Basic pKa:

CX LogP: -3.22

CX LogD: -3.22

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.34

Np Likeness Score: 2.02

References

1. Dumas DP, Ichikawa Y, Wong C, Lowe JB, Nair RP.  (1991)  Enzymatic synthesis of sialyl Lex and derivatives based on a recombinant fucosyltransferase,  1  (8): [10.1016/S0960-894X(00)80270-X]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4.  (2014)  Fibcd1 for the prevention and treatment of diseases, 

5. Araújo AR,Castro VIB,Reis RL,Pires RA.  (2021)  Glucosamine and Its Analogues as Modulators of Amyloid-β Toxicity.,  12  (4.0): [PMID:33859794] [10.1021/acsmedchemlett.0c00350]

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data