| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280097
Max Phase: Preclinical
Molecular Formula: C25H37NO7
Molecular Weight: 463.57
Associated Items:
Representations
Canonical SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C25H37NO7/c1-7-25(2,3)22(27)23(28)26-13-9-8-12-18(26)24(29)33-14-10-11-17-15-19(30-4)21(32-6)20(16-17)31-5/h15-16,18H,7-14H2,1-6H3/t18-/m0/s1
Standard InChI Key: OHKQPFRKBBIWTC-SFHVURJKSA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 463.57 | Molecular Weight (Monoisotopic): 463.2570 | AlogP: 3.57 | #Rotatable Bonds: 11 |
| Polar Surface Area: 91.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.11 |
References
| 1. Dunyak BM, Gestwicki JE.. (2016) Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds., 59 (21): [PMID:27409354] [10.1021/acs.jmedchem.6b00411] |
Source
Source(1):