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ID: ALA486376
Max Phase: Preclinical
Molecular Formula: C19H31NO3
Molecular Weight: 321.46
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): O-Methylviriditin
Synonyms from Alternative Forms(1):
Canonical SMILES: CCCCC(/C=C(C)/C=C/C=C/C(=O)N1CCCC1CO)OC
Standard InChI: InChI=1S/C19H31NO3/c1-4-5-11-18(23-3)14-16(2)9-6-7-12-19(22)20-13-8-10-17(20)15-21/h6-7,9,12,14,17-18,21H,4-5,8,10-11,13,15H2,1-3H3/b9-6+,12-7+,16-14+
Standard InChI Key: XSMAAHDDIFGBIA-UEGIDPSHSA-N
Associated Targets(non-human)
Nadsonia fulvescens 3 Activities
Eremothecium coryli 20 Activities
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Fusarium oxysporum 3998 Activities
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Paecilomyces variotii 130 Activities
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Rhodotorula glutinis 200 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: 321.46 | Molecular Weight (Monoisotopic): 321.2304 | AlogP: 3.23 | #Rotatable Bonds: 9 |
| Polar Surface Area: 49.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: 1.23 |
References
| 1. Omolo JO, Anke H, Chhabra S, Sterner O.. (2000) New variotin analogues from Aspergillus viridi-nutans., 63 (7): [PMID:10924177] [10.1021/np990509b] |
Source
Source(1):