| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
IROMYCIN BA
ID: ALA256863
Max Phase: Preclinical
Molecular Formula: C21H31NO4
Molecular Weight: 361.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): iromycin BA
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1OC(C)=O
Standard InChI: InChI=1S/C21H31NO4/c1-7-9-17-18(12-11-14(2)10-8-13-21(5,6)25)22-20(24)15(3)19(17)26-16(4)23/h8,11,13,25H,7,9-10,12H2,1-6H3,(H,22,24)/b13-8+,14-11+
Standard InChI Key: XQNDPJRVPWBECM-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: 361.48 | Molecular Weight (Monoisotopic): 361.2253 | AlogP: 3.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 79.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.49 | CX Basic pKa: | CX LogP: 2.94 | CX LogD: 2.94 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 1.67 |
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):