ID: ALA2289735
Chembl Id: CHEMBL2289735
PubChem CID: 76313095
Max Phase: Preclinical
Molecular Formula: C21H33NO7
Molecular Weight: 411.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C(/C)C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@@H](C)OC)[C@H]12
Standard InChI: InChI=1S/C21H33NO7/c1-7-14(4)19(23)29-17-9-11-22(26)10-8-16(18(17)22)12-28-20(24)21(25,13(2)3)15(5)27-6/h7-8,13,15,17-18,25H,9-12H2,1-6H3/b14-7-/t15-,17+,18-,21+,22?/m1/s1
Standard InChI Key: BYULTWMIZDJPPV-OFDFDHQNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 411.50 | Molecular Weight (Monoisotopic): 411.2257 | AlogP: 1.86 | #Rotatable Bonds: 8 |
| Polar Surface Area: 105.12 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.33 | CX Basic pKa: 2.82 | CX LogP: 1.44 | CX LogD: 1.44 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.21 | Np Likeness Score: 2.55 |
| 1. Thoden TC, Boppré M, Hallmann J.. (2009) Effects of pyrrolizidine alkaloids on the performance of plant-parasitic and free-living nematodes., 65 (7): [PMID:19378265] [10.1002/ps.1764] |
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