ID: ALA424981
Chembl Id: CHEMBL424981
PubChem CID: 44393782
Max Phase: Preclinical
Molecular Formula: C17H27NO4
Molecular Weight: 309.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC/C=C(\C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O
Standard InChI: InChI=1S/C17H27NO4/c1-4-5-6-7-8-9-10-11-12(2)13(19)17-14(22-17)16(3,21)18-15(17)20/h11,14,21H,4-10H2,1-3H3,(H,18,20)/b12-11+/t14-,16?,17-/m0/s1
Standard InChI Key: GOFJLTCWAYYYKT-SHMBNMPRSA-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 |
|---|
| Molecular Weight: 309.41 | Molecular Weight (Monoisotopic): 309.1940 | AlogP: 2.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.32 | CX Basic pKa: ┄ | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.30 | Np Likeness Score: 1.58 |
| 1. Nagumo Y, Kakeya H, Yamaguchi J, Uno T, Shoji M, Hayashi Y, Osada H.. (2004) Structure-activity relationships of epolactaene derivatives: structural requirements for inhibition of Hsp60 chaperone activity., 14 (17): [PMID:15357965] [10.1016/j.bmcl.2004.06.054] |
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