| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA383436
Max Phase: Preclinical
Molecular Formula: C23H36N2O7
Molecular Weight: 452.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOC(=O)C[C@H](NC(=O)c1nccc(OC)c1O)C(=O)OCCCCCC
Standard InChI: InChI=1S/C23H36N2O7/c1-4-6-8-10-14-31-19(26)16-17(23(29)32-15-11-9-7-5-2)25-22(28)20-21(27)18(30-3)12-13-24-20/h12-13,17,27H,4-11,14-16H2,1-3H3,(H,25,28)/t17-/m0/s1
Standard InChI Key: JDHNFNKSWMIDCZ-KRWDZBQOSA-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: 452.55 | Molecular Weight (Monoisotopic): 452.2523 | AlogP: 3.53 | #Rotatable Bonds: 16 |
| 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: 4.53 | CX LogD: 4.46 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.04 |
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):