| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5291300
Max Phase: Preclinical
Molecular Formula: C28H41NO4
Molecular Weight: 455.64
Associated Items:
Representations
Canonical SMILES: CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@@H](CCc1ccccc1)C1CCCCC1
Standard InChI: InChI=1S/C28H41NO4/c1-4-28(2,3)25(30)26(31)29-20-12-11-17-23(29)27(32)33-24(22-15-9-6-10-16-22)19-18-21-13-7-5-8-14-21/h5,7-8,13-14,22-24H,4,6,9-12,15-20H2,1-3H3/t23-,24-/m0/s1
Standard InChI Key: PANCOFAQARSQHI-ZEQRLZLVSA-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: 455.64 | Molecular Weight (Monoisotopic): 455.3036 | AlogP: 5.50 | #Rotatable Bonds: 9 |
| Polar Surface Area: 63.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.27 | CX LogD: 7.27 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 0.07 |
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):