ID: ALA2414830

Max Phase: Preclinical

Molecular Formula: C15H23NO6

Molecular Weight: 313.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CNC[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C15H23NO6/c1-21-10-4-2-9(3-5-10)6-16-7-11-13(18)15(20)14(19)12(8-17)22-11/h2-5,11-20H,6-8H2,1H3/t11-,12+,13-,14+,15+/m0/s1

Standard InChI Key:  ZASWRWYEKBKEGN-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: 313.35

Molecular Weight (Monoisotopic): 313.1525

AlogP: -1.37

#Rotatable Bonds: 6

Polar Surface Area: 111.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa: 8.15

CX LogP: -1.31

CX LogD: -2.13

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: 0.58

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