ID: ALA2287016
Chembl Id: CHEMBL2287016
PubChem CID: 76331021
Max Phase: Preclinical
Molecular Formula: C18H29NO6
Molecular Weight: 355.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1C(=O)/C2=C3\CO[C@@](OC)([C@@H](O)CCCCC[C@]21C(C)O)[C@H]3O
Standard InChI: InChI=1S/C18H29NO6/c1-4-19-16(23)14-12-10-25-18(24-3,15(12)22)13(21)8-6-5-7-9-17(14,19)11(2)20/h11,13,15,20-22H,4-10H2,1-3H3/b14-12-/t11?,13-,15-,17-,18-/m0/s1
Standard InChI Key: YGGLUCINPIRCRP-UEYRFKDSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 355.43 | Molecular Weight (Monoisotopic): 355.1995 | AlogP: 0.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 0.04 | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: 1.41 |
| 1. Evidente A, Cimmino A, Andolfi A, Vurro M, Zonno MC, Cantrell CL, Motta A. (2008) Phyllostictines AD, oxazatricycloalkenones produced by Phyllosticta cirsii, a potential mycoherbicide for Cirsium arvense biocontrol, 64 (8): [10.1016/j.tet.2007.12.010] |
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