ID: ALA464490
Chembl Id: CHEMBL464490
Max Phase: Preclinical
Molecular Formula: C8H15NO4
Molecular Weight: 189.21
Molecule Type: Small molecule
Associated Items:
Synonyms: 6-Epi-Castanospermine
Canonical SMILES: O[C@H]1[C@H](O)[C@H](O)CN2CC[C@H](O)[C@H]12
Standard InChI: InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5+,6+,7+,8+/m0/s1
Standard InChI Key: JDVVGAQPNNXQDW-SLBCVNJHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 189.21 | Molecular Weight (Monoisotopic): 189.1001 | AlogP: -2.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 84.16 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.89 | CX Basic pKa: 8.96 | CX LogP: -2.55 | CX LogD: -4.12 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.34 | Np Likeness Score: 1.84 |
| 1. Winkler DA, Holan G.. (1989) Design of potential anti-HIV agents. 1. Mannosidase inhibitors., 32 (9): [PMID:2504921] [10.1021/jm00129a011] |
| 2. Molyneux RJ, Tropea JE, Elbein AD.. (1990) 7-deoxy-6-epi-castanospermine, a trihydroxyindolizidine alkaloid glycosidase inhibitor from Castanospermum australe., 53 (3): [PMID:2213032] [10.1021/np50069a011] |
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