| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279873
Max Phase: Preclinical
Molecular Formula: C35H47F3N4O6S
Molecular Weight: 708.84
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C35H47F3N4O6S/c1-33(2)31(44)42(28-6-5-27(23-39)29(19-28)35(36,37)38)32(49)41(33)8-3-4-30(43)40-7-9-45-10-11-46-12-13-47-14-15-48-34-20-24-16-25(21-34)18-26(17-24)22-34/h5-6,19,24-26H,3-4,7-18,20-22H2,1-2H3,(H,40,43)
Standard InChI Key: RVKVPQCMWJGJSG-UHFFFAOYSA-N
Associated Targets(Human)
AR Tclin Androgen Receptor (11781 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: 708.84 | Molecular Weight (Monoisotopic): 708.3168 | AlogP: 5.22 | #Rotatable Bonds: 18 |
| Polar Surface Area: 113.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 1 | Heavy Atoms: 49 | QED Weighted: 0.16 | Np Likeness Score: -1.00 |
References
| 1. Ha S, Luo G, Xiang H.. (2022) A Comprehensive Overview of Small-Molecule Androgen Receptor Degraders: Recent Progress and Future Perspectives., 65 (24.0): [PMID:36459083] [10.1021/acs.jmedchem.2c01487] |
Source
Source(1):