ID: ALA1682493

Max Phase: Preclinical

Molecular Formula: C8H15NO4

Molecular Weight: 189.21

Molecule Type: Small molecule

Representations

Synonyms (1): Noeurostegine
Synonyms from Alternative Forms(1):

Canonical SMILES:  OC[C@@H]1[C@@H](O)[C@H](O)[C@]2(O)CC[C@H]1N2

Standard InChI:  InChI=1S/C8H15NO4/c10-3-4-5-1-2-8(13,9-5)7(12)6(4)11/h4-7,9-13H,1-3H2/t4-,5+,6+,7-,8+/m0/s1

Standard InChI Key:  NLSPHUUFXPUPJJ-FMGWEMOISA-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: 189.21

Molecular Weight (Monoisotopic): 189.1001

AlogP: -2.23

#Rotatable Bonds: 1

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.22

CX Basic pKa: 8.83

CX LogP: -2.15

CX LogD: -3.60

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.32

Np Likeness Score: 2.73

References

1. Rasmussen TS, Allman S, Twigg G, Butters TD, Jensen HH..  (2011)  Synthesis of N-alkylated noeurostegines and evaluation of their potential as treatment for Gaucher's disease.,  21  (5): [PMID:21292481] [10.1016/j.bmcl.2010.12.106]

Source

Source(1):

• Scientific Literature