ID: ALA184954
Chembl Id: CHEMBL184954
PubChem CID: 15411807
Max Phase: Preclinical
Molecular Formula: C22H41N3O2S
Molecular Weight: 411.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
Standard InChI: InChI=1S/C22H41N3O2S/c1-2-3-4-5-6-7-8-9-10-13-16-23-20(26)15-12-11-14-19-21-18(17-28-19)24-22(27)25-21/h18-19,21H,2-17H2,1H3,(H,23,26)(H2,24,25,27)/t18-,19-,21-/m0/s1
Standard InChI Key: VHLKJKKVTXPBJX-ZJOUEHCJSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 411.66 | Molecular Weight (Monoisotopic): 411.2919 | AlogP: 4.75 | #Rotatable Bonds: 16 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.49 | CX Basic pKa: ┄ | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.25 | Np Likeness Score: -0.33 |
| 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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