ID: ALA185206
Chembl Id: CHEMBL185206
PubChem CID: 11172148
Max Phase: Preclinical
Molecular Formula: C11H15NO4
Molecular Weight: 225.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC/C=C(\C)C(=O)[C@]12O[C@H]1C(C)(O)NC2=O
Standard InChI: InChI=1S/C11H15NO4/c1-4-5-6(2)7(13)11-8(16-11)10(3,15)12-9(11)14/h5,8,15H,4H2,1-3H3,(H,12,14)/b6-5+/t8-,10?,11-/m0/s1
Standard InChI Key: AOTPLUXUTQHKIF-RZOVQKJLSA-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: 225.24 | Molecular Weight (Monoisotopic): 225.1001 | AlogP: -0.11 | #Rotatable Bonds: 3 |
| 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: 10.29 | CX Basic pKa: ┄ | CX LogP: 1.00 | CX LogD: 1.00 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.40 | Np Likeness Score: 1.48 |
| 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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