ID: ALA2414835

Max Phase: Preclinical

Molecular Formula: C12H19NO5S

Molecular Weight: 289.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](CNCc2cccs2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C12H19NO5S/c14-6-9-11(16)12(17)10(15)8(18-9)5-13-4-7-2-1-3-19-7/h1-3,8-17H,4-6H2/t8-,9+,10-,11+,12+/m0/s1

Standard InChI Key:  XLRNRZYBADWNCI-RNWYCLNJSA-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: 289.35

Molecular Weight (Monoisotopic): 289.0984

AlogP: -1.32

#Rotatable Bonds: 5

Polar Surface Area: 102.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.60

CX Basic pKa: 8.22

CX LogP: -1.24

CX LogD: -2.11

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.46

Np Likeness Score: -0.14

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