| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283301
Max Phase: Preclinical
Molecular Formula: C47H58N8O12
Molecular Weight: 927.02
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN1CCN(CCOCCOCCOCCOCC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
Standard InChI: InChI=1S/C47H58N8O12/c1-52-28-35(32-9-10-48-27-34(32)45(52)59)31-25-39(62-2)36(40(26-31)63-3)29-54-15-13-53(14-16-54)17-18-64-19-20-65-21-22-66-23-24-67-30-42(57)50-12-11-49-37-6-4-5-33-43(37)47(61)55(46(33)60)38-7-8-41(56)51-44(38)58/h4-6,9-10,25-28,38,49H,7-8,11-24,29-30H2,1-3H3,(H,50,57)(H,51,56,58)
Standard InChI Key: SDNYQFJDRMQSRQ-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Bromodomain-containing protein 9 14 Activities
Cereblon/Bromodomain-containing protein 7 6 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: 927.02 | Molecular Weight (Monoisotopic): 926.4174 | AlogP: 1.43 | #Rotatable Bonds: 24 |
| Polar Surface Area: 221.43 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 20 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 7.16 | CX LogP: -0.09 | CX LogD: -0.31 |
| Aromatic Rings: 4 | Heavy Atoms: 67 | QED Weighted: 0.07 | Np Likeness Score: -0.68 |
References
| 1. Zoppi V, Hughes SJ, Maniaci C, Testa A, Gmaschitz T, Wieshofer C, Koegl M, Riching KM, Daniels DL, Spallarossa A, Ciulli A.. (2019) Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel-Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7., 62 (2): [PMID:30540463] [10.1021/acs.jmedchem.8b01413] |
Source
Source(1):