| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA210254
Max Phase: Preclinical
Molecular Formula: C22H34N2O7
Molecular Weight: 438.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCOC(=O)CC[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCC
Standard InChI: InChI=1S/C22H34N2O7/c1-4-6-8-14-30-18(25)11-10-16(22(28)31-15-9-7-5-2)24-21(27)19-20(26)17(29-3)12-13-23-19/h12-13,16,26H,4-11,14-15H2,1-3H3,(H,24,27)/t16-/m0/s1
Standard InChI Key: HHJNVRGETVTDBT-INIZCTEOSA-N
Associated Targets(non-human)
Rhodotorula mucilaginosa 339 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: 438.52 | Molecular Weight (Monoisotopic): 438.2366 | AlogP: 3.14 | #Rotatable Bonds: 15 |
| Polar Surface Area: 124.05 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.15 | CX Basic pKa: 4.13 | CX LogP: 3.93 | CX LogD: 3.86 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.05 |
References
| 1. Usuki Y, Adachi N, Fujita K, Ichimura A, Iio H, Taniguchi M.. (2006) Structure-activity relationship studies on UK-2A, a novel antifungal antibiotic from Streptomyces sp. 517-02. Part 5: Roles of the 9-membered dilactone-ring moiety in respiratory inhibition., 16 (12): [PMID:16564168] [10.1016/j.bmcl.2006.03.023] |
Source
Source(1):