ID: ALA2414832

Max Phase: Preclinical

Molecular Formula: C15H23NO7

Molecular Weight: 329.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CNC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O

Standard InChI:  InChI=1S/C15H23NO7/c1-22-10-4-8(2-3-9(10)18)5-16-6-11-13(19)15(21)14(20)12(7-17)23-11/h2-4,11-21H,5-7H2,1H3/t11-,12+,13-,14+,15+/m0/s1

Standard InChI Key:  LAOOAMCLHLSKKN-XPABHHOTSA-N

Molecule Features

Natural Product: No

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: 329.35

Molecular Weight (Monoisotopic): 329.1475

AlogP: -1.67

#Rotatable Bonds: 6

Polar Surface Area: 131.64

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.93

CX Basic pKa: 8.02

CX LogP: -1.70

CX LogD: -2.33

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.37

Np Likeness Score: 0.93

References

1. Bian X, Fan X, Ke C, Luan Y, Zhao G, Zeng A..  (2013)  Synthesis and α-glucosidase inhibitory activity evaluation of N-substituted aminomethyl-β-d-glucopyranosides.,  21  (17): [PMID:23810673] [10.1016/j.bmc.2013.06.002]

Source

Source(1):

• Scientific Literature