ID: ALA2414829

Max Phase: Preclinical

Molecular Formula: C14H21NO6

Molecular Weight: 299.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1O[C@@H](CNCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C14H21NO6/c16-7-11-13(19)14(20)12(18)10(21-11)6-15-5-8-1-3-9(17)4-2-8/h1-4,10-20H,5-7H2/t10-,11+,12-,13+,14+/m0/s1

Standard InChI Key:  NBSXCUTVJKHONY-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: 299.32

Molecular Weight (Monoisotopic): 299.1369

AlogP: -1.68

#Rotatable Bonds: 5

Polar Surface Area: 122.41

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.51

CX Basic pKa: 8.14

CX LogP: -1.63

CX LogD: -2.28

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.38

Np Likeness Score: 0.88

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