ID: ALA2414823

Max Phase: Preclinical

Molecular Formula: C14H21NO5

Molecular Weight: 283.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](CNCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C14H21NO5/c16-8-11-13(18)14(19)12(17)10(20-11)7-15-6-9-4-2-1-3-5-9/h1-5,10-19H,6-8H2/t10-,11+,12-,13+,14+/m0/s1

Standard InChI Key:  HMCKNCPUDMTPEK-MEBFFEOJSA-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: 283.32

Molecular Weight (Monoisotopic): 283.1420

AlogP: -1.38

#Rotatable Bonds: 5

Polar Surface Area: 102.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa: 8.24

CX LogP: -1.15

CX LogD: -2.04

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.46

Np Likeness Score: 0.64

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