| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4870008
Max Phase: Preclinical
Molecular Formula: C44H57NO9
Molecular Weight: 743.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCCCCCOc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C44H57NO9/c1-48-37-22-20-30(26-38(37)49-2)19-21-36-32-16-13-17-34(27-32)52-24-11-6-12-25-53-40-29-33(28-39(50-3)42(40)51-4)41(31-14-7-5-8-15-31)43(46)45-23-10-9-18-35(45)44(47)54-36/h13,16-17,20,22,26-29,31,35-36,41H,5-12,14-15,18-19,21,23-25H2,1-4H3/t35-,36+,41-/m0/s1
Standard InChI Key: AFNJECWRDDBTHD-KLBQNTFLSA-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: 743.94 | Molecular Weight (Monoisotopic): 743.4033 | AlogP: 8.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 101.99 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.23 | CX LogD: 8.23 |
| Aromatic Rings: 3 | Heavy Atoms: 54 | QED Weighted: 0.21 | Np Likeness Score: 0.57 |
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):