ID: ALA2414746

Max Phase: Preclinical

Molecular Formula: C14H18N2O8

Molecular Weight: 342.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C14H18N2O8/c17-6-10-12(19)13(20)11(18)9(24-10)5-15-14(21)7-1-3-8(4-2-7)16(22)23/h1-4,9-13,17-20H,5-6H2,(H,15,21)/t9-,10+,11-,12+,13+/m0/s1

Standard InChI Key:  YWQBWLKLFWZEEH-OBPIAQAESA-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: 342.30

Molecular Weight (Monoisotopic): 342.1063

AlogP: -1.83

#Rotatable Bonds: 5

Polar Surface Area: 162.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.56

CX Basic pKa:

CX LogP: -1.69

CX LogD: -1.69

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.31

Np Likeness Score: -0.02

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