| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IROMYCIN SO
ID: ALA258094
Max Phase: Preclinical
Molecular Formula: C20H30O3
Molecular Weight: 318.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): iromycin SO
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)oc(=O)c(C)c1O
Standard InChI: InChI=1S/C20H30O3/c1-7-9-16-17(23-19(22)15(3)18(16)21)12-11-14(2)10-8-13-20(4,5)6/h8,11,13,21H,7,9-10,12H2,1-6H3/b13-8+,14-11+
Standard InChI Key: NURGVQPRMMBBGV-HVUCGZAQSA-N
Associated Targets(non-human)
Mitochondrial complex I; NADH oxidoreductase 130 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 318.46 | Molecular Weight (Monoisotopic): 318.2195 | AlogP: 5.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 50.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.19 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: 1.78 |
References
| 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] |
Source
Source(1):