| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4876664
Max Phase: Preclinical
Molecular Formula: C41H53NO9
Molecular Weight: 703.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cccc([C@@H](CCc2ccc(OC)c(OC)c2)OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c1
Standard InChI: InChI=1S/C41H53NO9/c1-45-31-16-12-15-29(24-31)33(20-18-27-19-21-34(46-2)35(23-27)47-3)51-41(44)32-17-10-11-22-42(32)40(43)38(28-13-8-7-9-14-28)30-25-36(48-4)39(50-6)37(26-30)49-5/h12,15-16,19,21,23-26,28,32-33,38H,7-11,13-14,17-18,20,22H2,1-6H3/t32-,33+,38-/m0/s1
Standard InChI Key: GKYACUAIJLXSDB-YGCWAPBFSA-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
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FK506-binding protein 1B 45 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: 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 703.87 | Molecular Weight (Monoisotopic): 703.3720 | AlogP: 7.70 | #Rotatable Bonds: 15 |
| 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: 7.38 | CX LogD: 7.38 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.15 | Np Likeness Score: -0.13 |
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):