| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1234952
Max Phase: Preclinical
Molecular Formula: C15H29NO4
Molecular Weight: 287.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): N-Octylvalienamine
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-16-12-9-11(10-17)13(18)15(20)14(12)19/h9,12-20H,2-8,10H2,1H3/t12-,13-,14+,15+/m1/s1
Standard InChI Key: UPZUHYMBTUUPML-KBXIAJHMSA-N
Associated Targets(Human)
Beta-glucosidase 258 Activities
Beta-glucocerebrosidase 14647 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 287.40 | Molecular Weight (Monoisotopic): 287.2097 | AlogP: 0.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 92.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.83 | CX Basic pKa: 8.47 | CX LogP: 0.40 | CX LogD: -0.70 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.31 | Np Likeness Score: 1.50 |
References
| 1. Boyd RE, Lee G, Rybczynski P, Benjamin ER, Khanna R, Wustman BA, Valenzano KJ.. (2013) Pharmacological chaperones as therapeutics for lysosomal storage diseases., 56 (7): [PMID:23363020] [10.1021/jm301557k] |
Source
Source(1):