| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2348604
Max Phase: Preclinical
Molecular Formula: C29H34N2O8
Molecular Weight: 538.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1)[C@]1(C)C3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cc(OC)c(OC)c(OC)c1
Standard InChI: InChI=1S/C29H34N2O8/c1-29-23-9-7-8-19(27(33)30(29)11-10-16-12-18(35-2)15-20(36-3)24(16)29)31(23)28(34)25(32)17-13-21(37-4)26(39-6)22(14-17)38-5/h12-15,19,23H,7-11H2,1-6H3/t19-,23?,29-/m0/s1
Standard InChI Key: HIJPOZHCWUDBLL-QMQODZDESA-N
Associated Targets(Human)
FK506-binding protein 1A 1014 Activities
Peptidyl-prolyl cis-trans isomerase FKBP5 259 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: Small molecule | 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: 538.60 | Molecular Weight (Monoisotopic): 538.2315 | AlogP: 2.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 2.52 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.39 | Np Likeness Score: 0.41 |
References
| 1. Wang Y, Kirschner A, Fabian AK, Gopalakrishnan R, Kress C, Hoogeland B, Koch U, Kozany C, Bracher A, Hausch F.. (2013) Increasing the efficiency of ligands for FK506-binding protein 51 by conformational control., 56 (10): [PMID:23647266] [10.1021/jm400087k] |
Source
Source(1):