| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5180094
Max Phase: Preclinical
Molecular Formula: C34H31IN4O10
Molecular Weight: 782.54
Associated Items:
Representations
Canonical SMILES: C[C@](O)(COc1ccc(OCCOCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1)C(=O)Nc1ccc(I)c(C#N)c1
Standard InChI: InChI=1S/C34H31IN4O10/c1-34(45,33(44)37-21-5-10-25(35)20(17-21)18-36)19-49-23-8-6-22(7-9-23)47-15-13-46-14-16-48-27-4-2-3-24-29(27)32(43)39(31(24)42)26-11-12-28(40)38-30(26)41/h2-10,17,26,45H,11-16,19H2,1H3,(H,37,44)(H,38,40,41)/t26?,34-/m0/s1
Standard InChI Key: ITNVHQQHCQRYCI-BFZOCEIISA-N
Associated Targets(Human)
Protein cereblon/Androgen receptor 263 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 782.54 | Molecular Weight (Monoisotopic): 782.1085 | AlogP: 2.81 | #Rotatable Bonds: 14 |
| Polar Surface Area: 193.59 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.44 | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.12 | Np Likeness Score: -0.74 |
References
| 1. Xiang W, Wang S.. (2022) Therapeutic Strategies to Target the Androgen Receptor., 65 (13.0): [PMID:35786895] [10.1021/acs.jmedchem.2c00716] |
Source
Source(1):