ID: ALA272356
Chembl Id: CHEMBL272356
PubChem CID: 54732500
Max Phase: Preclinical
Molecular Formula: C19H29NO3
Molecular Weight: 319.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC1(O)C(C/C=C(\C)C/C=C/C(C)C)=NC(=O)C(C)=C1O
Standard InChI: InChI=1S/C19H29NO3/c1-6-12-19(23)16(20-18(22)15(5)17(19)21)11-10-14(4)9-7-8-13(2)3/h7-8,10,13,21,23H,6,9,11-12H2,1-5H3/b8-7+,14-10+
Standard InChI Key: YZSSUVKYULNCGU-ACLLVWJRSA-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: 319.44 | Molecular Weight (Monoisotopic): 319.2147 | AlogP: 4.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.89 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.72 | CX Basic pKa: ┄ | CX LogP: 3.73 | CX LogD: 0.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: 1.60 |
| 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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