ID: ALA2012658

Max Phase: Preclinical

Molecular Formula: C7H13N3O5

Molecular Weight: 219.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  N[C@]12NC(=O)N[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H]2O

Standard InChI:  InChI=1S/C7H13N3O5/c8-7-4(9-6(15)10-7)2(12)1(11)3(13)5(7)14/h1-5,11-14H,8H2,(H2,9,10,15)/t1-,2-,3+,4+,5-,7+/m1/s1

Standard InChI Key:  QSJOCUZQHBBNGJ-NVKKRIHQSA-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: 219.20

Molecular Weight (Monoisotopic): 219.0855

AlogP: -4.22

#Rotatable Bonds: 0

Polar Surface Area: 148.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.60

CX Basic pKa: 6.64

CX LogP: -3.96

CX LogD: -4.03

Aromatic Rings: 0

Heavy Atoms: 15

QED Weighted: 0.22

Np Likeness Score: 1.52

References

1. Trapero A, Llebaria A..  (2011)  The myo-1,2-Diaminocyclitol Scaffold Defines Potent Glucocerebrosidase Activators and Promising Pharmacological Chaperones for Gaucher Disease.,  2  (8): [PMID:24900357] [10.1021/ml200098j]

Source

Source(1):

• Scientific Literature