| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3735899
Max Phase: Preclinical
Molecular Formula: C15H30ClNO3
Molecular Weight: 271.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@H]1O.Cl
Standard InChI: InChI=1S/C15H29NO3.ClH/c1-3-4-5-6-7-8-9-16-12-10-11(2)13(17)15(19)14(12)18;/h10,12-19H,3-9H2,1-2H3;1H/t12-,13+,14+,15+;/m1./s1
Standard InChI Key: QKULAKIXDABUBD-SJFOYXCYSA-N
Associated Targets(Human)
Beta-galactosidase 339 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 271.40 | Molecular Weight (Monoisotopic): 271.2147 | AlogP: 1.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.85 | CX Basic pKa: 8.77 | CX LogP: 1.68 | CX LogD: 0.30 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.40 | Np Likeness Score: 1.24 |
References
| 1. Kuno S, Higaki K, Takahashi A, Nanba E, Ogawa S. (2015) Potent chemical chaperone compounds for GM1-gangliosidosis: N-substituted (+)-conduramine F-4 derivatives, 6 (2): [10.1039/C4MD00270A] |
Source
Source(1):