ID: ALA4164847

Max Phase: Preclinical

Molecular Formula: C6H14N2O3

Molecular Weight: 162.19

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(9)2-8-3/h3-6,8-11H,1-2,7H2/t3-,4+,5+,6-/m1/s1

Standard InChI Key:  BZJDIVJXNTYEOB-DPYQTVNSSA-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: 162.19

Molecular Weight (Monoisotopic): 162.1004

AlogP: -3.00

#Rotatable Bonds: 1

Polar Surface Area: 98.74

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: 8.83

CX LogP: -2.99

CX LogD: -4.45

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.28

Np Likeness Score: 1.89

References

1. Li HY, Lee JD, Chen CW, Sun YC, Cheng WC..  (2018)  Synthesis of (3S,4S,5S)-trihydroxylpiperidine derivatives as enzyme stabilizers to improve therapeutic enzyme activity in Fabry patient cell lines.,  144  [PMID:29289886] [10.1016/j.ejmech.2017.12.036]

Source

Source(1):

• Scientific Literature