| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA192581
Max Phase: Preclinical
Molecular Formula: C22H43NO3
Molecular Weight: 369.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCN(CCCCCCCC)C1C=CC(O)C(O)C1O
Standard InChI: InChI=1S/C22H43NO3/c1-3-5-7-9-11-13-17-23(18-14-12-10-8-6-4-2)19-15-16-20(24)22(26)21(19)25/h15-16,19-22,24-26H,3-14,17-18H2,1-2H3
Standard InChI Key: LGJBILPHJBHTRS-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-glucosidase 75 Activities
Glucoamylase 78 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Glucoamylase 50 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-glucosidase A 127 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-xylosidase 36 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 369.59 | Molecular Weight (Monoisotopic): 369.3243 | AlogP: 4.03 | #Rotatable Bonds: 15 |
| Polar Surface Area: 63.93 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 9.12 | CX LogP: 4.92 | CX LogD: 3.20 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.30 | Np Likeness Score: 0.55 |
References
| 1. Łysek R, Schütz C, Vogel P.. (2005) Total asymmetric synthesis of (-)-conduramine B-1 and of its enantiomer. N-Benzyl derivatives of conduramine B-1 are beta-glucosidase inhibitors., 15 (12): [PMID:15878273] [10.1016/j.bmcl.2005.04.023] |
Source
Source(1):