| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282395
Max Phase: Preclinical
Molecular Formula: C39H42Cl2N8O4S
Molecular Weight: 789.79
Associated Items:
Representations
Canonical SMILES: C#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCCCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
Standard InChI: InChI=1S/C39H42Cl2N8O4S/c1-5-6-17-48(35(52)22-40)29-13-14-31-32(20-29)53-19-18-47(31)23-34(51)43-16-8-7-15-42-33(50)21-30-38-46-45-26(4)49(38)39-36(24(2)25(3)54-39)37(44-30)27-9-11-28(41)12-10-27/h1,9-14,20,30H,6-8,15-19,21-23H2,2-4H3,(H,42,50)(H,43,51)/t30-/m0/s1
Standard InChI Key: AIPBMWGOPONMJM-PMERELPUSA-N
Associated Targets(Human)
Protein fem-1 homolog B/Bromodomain-containing protein 4 1 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: 789.79 | Molecular Weight (Monoisotopic): 788.2427 | AlogP: 5.70 | #Rotatable Bonds: 14 |
| Polar Surface Area: 134.05 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.10 | Np Likeness Score: -1.45 |
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):