| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266212
Max Phase: Preclinical
Molecular Formula: C37H47F3N6O5S
Molecular Weight: 744.88
Associated Items:
Representations
Canonical SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1COCCOCCOn1cc(CCCCCC(=O)CC23CC4CC(CC(C4)C2)C3)nn1
Standard InChI: InChI=1S/C37H47F3N6O5S/c1-35(2)33(48)46(30-9-8-28(22-41)32(17-30)37(38,39)40)34(52)44(35)24-50-11-10-49-12-13-51-45-23-29(42-43-45)6-4-3-5-7-31(47)21-36-18-25-14-26(19-36)16-27(15-25)20-36/h8-9,17,23,25-27H,3-7,10-16,18-21,24H2,1-2H3
Standard InChI Key: SUEHWCIGDAELEE-UHFFFAOYSA-N
Associated Targets(Human)
LNCaP (8286 Activities)
AR Tclin Androgen Receptor (11781 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 744.88 | Molecular Weight (Monoisotopic): 744.3281 | AlogP: 6.28 | #Rotatable Bonds: 18 |
| Polar Surface Area: 122.81 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.88 | CX LogD: 6.88 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.13 | Np Likeness Score: -0.77 |
References
| 1. Li D, Yu D, Li Y, Yang R.. (2022) A bibliometric analysis of PROTAC from 2001 to 2021., 244 [PMID:36274273] [10.1016/j.ejmech.2022.114838] |
Source
Source(1):