ID: ALA3216992

Max Phase: Preclinical

Molecular Formula: C6H16Cl2N2O4

Molecular Weight: 178.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.Cl.N[C@@H]1[C@H](N)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C6H14N2O4.2ClH/c7-1-2(8)4(10)6(12)5(11)3(1)9;;/h1-6,9-12H,7-8H2;2*1H/t1-,2+,3-,4-,5+,6+;;/m0../s1

Standard InChI Key:  QNLBUAOHFZRCKU-WMVHNKDRSA-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: 178.19

Molecular Weight (Monoisotopic): 178.0954

AlogP: -3.90

#Rotatable Bonds: 0

Polar Surface Area: 132.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.65

CX Basic pKa: 8.37

CX LogP: -4.00

CX LogD: -5.02

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.22

Np Likeness Score: 0.86

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