| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4846811
Max Phase: Preclinical
Molecular Formula: C42H38F4N8O6S
Molecular Weight: 858.88
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(=O)N2CCN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)c(F)c1
Standard InChI: InChI=1S/C42H38F4N8O6S/c1-41(2)39(60)52(26-4-3-23(22-47)31(20-26)42(44,45)46)40(61)54(41)27-6-8-29(32(43)21-27)36(57)51-17-15-50(16-18-51)24-11-13-49(14-12-24)25-5-7-28-30(19-25)38(59)53(37(28)58)33-9-10-34(55)48-35(33)56/h3-8,19-21,24,33H,9-18H2,1-2H3,(H,48,55,56)
Standard InChI Key: GPZDKLVDAYMWLZ-UHFFFAOYSA-N
Associated Targets(Human)
Protein cereblon/Androgen receptor 263 Activities
VCaP 1078 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 |
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Properties
| Molecular Weight: 858.88 | Molecular Weight (Monoisotopic): 858.2571 | AlogP: 4.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 157.68 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 7.24 | CX LogP: 4.19 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 61 | QED Weighted: 0.21 | Np Likeness Score: -1.13 |
References
| 1. Xiang W, Zhao L, Han X, Qin C, Miao B, McEachern D, Wang Y, Metwally H, Kirchhoff PD, Wang L, Matvekas A, He M, Wen B, Sun D, Wang S.. (2021) Discovery of ARD-2585 as an Exceptionally Potent and Orally Active PROTAC Degrader of Androgen Receptor for the Treatment of Advanced Prostate Cancer., 64 (18.0): [PMID:34473519] [10.1021/acs.jmedchem.1c00900] |
Source
Source(1):