ID: ALA258095
Chembl Id: CHEMBL258095
PubChem CID: 54732496
Max Phase: Preclinical
Molecular Formula: C19H28O3
Molecular Weight: 304.43
Molecule Type: Small molecule
Associated Items:
Synonyms: iromycin AO | CHEMBL258095|iromycin AO|BDBM50411915
Canonical SMILES: CCCc1c(C/C=C(\C)C/C=C/C(C)C)oc(=O)c(C)c1O
Standard InChI: InChI=1S/C19H28O3/c1-6-8-16-17(22-19(21)15(5)18(16)20)12-11-14(4)10-7-9-13(2)3/h7,9,11,13,20H,6,8,10,12H2,1-5H3/b9-7+,14-11+
Standard InChI Key: RSPHANBIMXMURX-DTCTWCMCSA-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: 304.43 | Molecular Weight (Monoisotopic): 304.2038 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.69 | CX Basic pKa: ┄ | CX LogP: 5.07 | CX LogD: 4.89 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 1.93 |
| 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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