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ID: ALA370942
Max Phase: Preclinical
Molecular Formula: C22H27NO3
Molecular Weight: 353.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC1C=CC(N(CCc2ccccc2)CCc2ccccc2)C(O)C1O
Standard InChI: InChI=1S/C22H27NO3/c24-20-12-11-19(21(25)22(20)26)23(15-13-17-7-3-1-4-8-17)16-14-18-9-5-2-6-10-18/h1-12,19-22,24-26H,13-16H2
Standard InChI Key: WYSSQPYKYWJJGR-UHFFFAOYSA-N
Associated Targets(non-human)
Alpha-glucosidase 75 Activities
Glucoamylase 78 Activities
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Glucoamylase 50 Activities
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Beta-glucosidase A 127 Activities
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Beta-xylosidase 36 Activities
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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: 353.46 | Molecular Weight (Monoisotopic): 353.1991 | AlogP: 1.79 | #Rotatable Bonds: 7 |
| 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: 8.65 | CX LogP: 2.74 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.66 | Np Likeness Score: 0.39 |
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):