ID: ALA4176543

Max Phase: Preclinical

Molecular Formula: C14H26N2O4

Molecular Weight: 286.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCC1CCCC1)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C14H26N2O4/c17-11-8-15-10(13(19)14(11)20)7-16-12(18)6-5-9-3-1-2-4-9/h9-11,13-15,17,19-20H,1-8H2,(H,16,18)/t10-,11+,13+,14-/m1/s1

Standard InChI Key:  SFJPPPBOKXDWNK-UVLXDEKHSA-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: 286.37

Molecular Weight (Monoisotopic): 286.1893

AlogP: -0.87

#Rotatable Bonds: 5

Polar Surface Area: 101.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa: 7.85

CX LogP: -0.87

CX LogD: -1.45

Aromatic Rings: 0

Heavy Atoms: 20

QED Weighted: 0.45

Np Likeness Score: 0.65

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