| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5268083
Max Phase: Preclinical
Molecular Formula: C19H30N2O5
Molecular Weight: 366.46
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)N(CC(=O)N(C)C)C(=O)C2)C(=O)[C@@H](C)C1
Standard InChI: InChI=1S/C19H30N2O5/c1-11-5-12(2)19(26)14(6-11)15(22)7-13-8-16(23)21(17(24)9-13)10-18(25)20(3)4/h11-15,22H,5-10H2,1-4H3/t11-,12-,14-,15+/m0/s1
Standard InChI Key: OIJOPHJUWUWQSD-NZBPQXDJSA-N
Associated Targets(Human)
Peptidyl-prolyl cis-trans isomerase FKBP5 259 Activities
FK506 binding protein 4 257 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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FK506-binding protein 1A 1014 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 366.46 | Molecular Weight (Monoisotopic): 366.2155 | AlogP: 0.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.25 | CX LogD: 0.25 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: 0.51 |
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):