| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IROMYCIN S
ID: ALA258096
Max Phase: Preclinical
Molecular Formula: C20H31NO2
Molecular Weight: 317.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1c(C/C=C(\C)C/C=C/C(C)(C)C)[nH]c(=O)c(C)c1O
Standard InChI: InChI=1S/C20H31NO2/c1-7-9-16-17(21-19(23)15(3)18(16)22)12-11-14(2)10-8-13-20(4,5)6/h8,11,13H,7,9-10,12H2,1-6H3,(H2,21,22,23)/b13-8+,14-11+
Standard InChI Key: ZDOKCEVQABSUAF-HVUCGZAQSA-N
Associated Targets(non-human)
Mitochondrial complex I; NADH oxidoreductase 130 Activities
L929 3802 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 317.47 | Molecular Weight (Monoisotopic): 317.2355 | AlogP: 4.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 53.09 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.55 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: 1.38 |
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):