| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4866742
Max Phase: Preclinical
Molecular Formula: C45H57NO11
Molecular Weight: 787.95
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)OCCOCC(=O)CCOc3cccc2c3)cc1OC
Standard InChI: InChI=1S/C45H57NO11/c1-50-38-19-17-30(25-39(38)51-2)16-18-37-32-13-10-14-35(26-32)55-22-20-34(47)29-54-23-24-56-41-28-33(27-40(52-3)43(41)53-4)42(31-11-6-5-7-12-31)44(48)46-21-9-8-15-36(46)45(49)57-37/h10,13-14,17,19,25-28,31,36-37,42H,5-9,11-12,15-16,18,20-24,29H2,1-4H3/t36-,37+,42-/m0/s1
Standard InChI Key: NTCMRSFHPJYIPB-FMXQOUBESA-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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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 787.95 | Molecular Weight (Monoisotopic): 787.3932 | AlogP: 7.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.29 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.08 | CX LogD: 7.08 |
| Aromatic Rings: 3 | Heavy Atoms: 57 | QED Weighted: 0.21 | Np Likeness Score: 0.51 |
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):