ID: ALA272324
Chembl Id: CHEMBL272324
PubChem CID: 54712756
Max Phase: Preclinical
Molecular Formula: C18H29NO2
Molecular Weight: 291.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCC/C(C)=C/Cc1[nH]c(=O)c(C)c(O)c1CCC
Standard InChI: InChI=1S/C18H29NO2/c1-5-7-8-10-13(3)11-12-16-15(9-6-2)17(20)14(4)18(21)19-16/h11H,5-10,12H2,1-4H3,(H2,19,20,21)/b13-11+
Standard InChI Key: VICBRJCQEHYYSJ-ACCUITESSA-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: 291.44 | Molecular Weight (Monoisotopic): 291.2198 | AlogP: 4.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.58 | CX Basic pKa: ┄ | CX LogP: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: 1.18 |
| 1. Surup F, Shojaei H, von Zezschwitz P, Kunze B, Grond S.. (2008) Iromycins from Streptomyces sp. and from synthesis: new inhibitors of the mitochondrial electron transport chain., 16 (4): [PMID:18054490] [10.1016/j.bmc.2007.11.023] |
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