| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4864058
Max Phase: Preclinical
Molecular Formula: C39H48ClN5O7
Molecular Weight: 734.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cn(C)c(=O)c(C)c2C)cc(OC)c1CCN1CCC(OC2CCN(C(=O)c3ccc(Cl)c(N4CCC(=O)NC4=O)c3)CC2)CC1
Standard InChI: InChI=1S/C39H48ClN5O7/c1-24-25(2)37(47)42(3)23-31(24)27-21-34(50-4)30(35(22-27)51-5)12-16-43-14-8-28(9-15-43)52-29-10-17-44(18-11-29)38(48)26-6-7-32(40)33(20-26)45-19-13-36(46)41-39(45)49/h6-7,20-23,28-29H,8-19H2,1-5H3,(H,41,46,49)
Standard InChI Key: DBQTXWRLCKDYPJ-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Bromodomain-containing protein 9 14 Activities
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 |
|---|
Properties
| Molecular Weight: 734.29 | Molecular Weight (Monoisotopic): 733.3242 | AlogP: 5.11 | #Rotatable Bonds: 10 |
| Polar Surface Area: 122.65 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.27 | CX Basic pKa: 8.40 | CX LogP: 2.68 | CX LogD: 1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.31 | Np Likeness Score: -0.64 |
References
| 1. Sabnis RW.. (2021) BRD9 Bifunctional Degraders for Treating Cancer., 12 (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580] |
Source
Source(1):