| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878890
Max Phase: Preclinical
Molecular Formula: C43H53NO10
Molecular Weight: 743.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(c(OC)c3)OCCC(=O)COc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C43H53NO10/c1-48-36-19-17-28(23-37(36)49-2)16-18-35-30-13-10-14-33(24-30)53-27-32(45)20-22-52-41-38(50-3)25-31(26-39(41)51-4)40(29-11-6-5-7-12-29)42(46)44-21-9-8-15-34(44)43(47)54-35/h10,13-14,17,19,23-26,29,34-35,40H,5-9,11-12,15-16,18,20-22,27H2,1-4H3/t34-,35+,40-/m0/s1
Standard InChI Key: CQYMGEZWICPCQG-TWBLSBBDSA-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 |
|---|
FK506-binding protein 1A 1014 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
FK506-binding protein 1B 45 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 743.89 | Molecular Weight (Monoisotopic): 743.3669 | AlogP: 7.41 | #Rotatable Bonds: 8 |
| Polar Surface Area: 119.06 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.12 | CX LogD: 7.12 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.22 | Np Likeness Score: 0.67 |
References
| 1. Bauder M, Meyners C, Purder PL, Merz S, Sugiarto WO, Voll AM, Heymann T, Hausch F.. (2021) Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors., 64 (6.0): [PMID:33666419] [10.1021/acs.jmedchem.0c02195] |
Source
Source(1):