| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IROMYCIN D
ID: ALA272780
Max Phase: Preclinical
Molecular Formula: C18H27NO3
Molecular Weight: 305.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1c(C/C=C(\C)C/C=C/C(C)O)[nH]c(=O)c(C)c1O
Standard InChI: InChI=1S/C18H27NO3/c1-5-7-15-16(19-18(22)14(4)17(15)21)11-10-12(2)8-6-9-13(3)20/h6,9-10,13,20H,5,7-8,11H2,1-4H3,(H2,19,21,22)/b9-6+,12-10+
Standard InChI Key: IZJCLXWPUMBGDF-LWGDNYCUSA-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: 305.42 | Molecular Weight (Monoisotopic): 305.1991 | AlogP: 3.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.55 | CX Basic pKa: | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: 1.60 |
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):