| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184863
Max Phase: Preclinical
Molecular Formula: C33H41F3N4O5S
Molecular Weight: 662.78
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOC(=O)CC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C33H41F3N4O5S/c1-31(2)29(43)40(25-6-5-24(20-37)26(15-25)33(34,35)36)30(46)39(31)8-3-4-27(41)38-7-9-44-10-11-45-28(42)19-32-16-21-12-22(17-32)14-23(13-21)18-32/h5-6,15,21-23H,3-4,7-14,16-19H2,1-2H3,(H,38,41)
Standard InChI Key: NUYCVTGYOUGRSO-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: 662.78 | Molecular Weight (Monoisotopic): 662.2750 | AlogP: 5.35 | #Rotatable Bonds: 13 |
| Polar Surface Area: 111.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 1 | Heavy Atoms: 46 | QED Weighted: 0.17 | Np Likeness Score: -1.13 |
References
| 1. Xiang W, Wang S.. (2022) Therapeutic Strategies to Target the Androgen Receptor., 65 (13.0): [PMID:35786895] [10.1021/acs.jmedchem.2c00716] |
| 2. 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):