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IROMYCIN B
ID: ALA269802
Max Phase: Preclinical
Molecular Formula: C19H29NO3
Molecular Weight: 319.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): iromycin B
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCc1c(C/C=C(\C)C/C=C/C(C)(C)O)[nH]c(=O)c(C)c1O
Standard InChI: InChI=1S/C19H29NO3/c1-6-8-15-16(20-18(22)14(3)17(15)21)11-10-13(2)9-7-12-19(4,5)23/h7,10,12,23H,6,8-9,11H2,1-5H3,(H2,20,21,22)/b12-7+,13-10+
Standard InChI Key: ZCSULNWARAXOGW-IZENVRNYSA-N
Associated Targets(Human)
HepG2 196354 Activities
MCF7 126967 Activities
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Associated Targets(non-human)
L929 3802 Activities
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Mitochondrial complex I; NADH oxidoreductase 130 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 319.44 | Molecular Weight (Monoisotopic): 319.2147 | AlogP: 3.55 | #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: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: 1.80 |
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):