| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5079575
Max Phase: Preclinical
Molecular Formula: C41H50N8O6
Molecular Weight: 750.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCC2(CC1)CN(C(=O)CN1CCC(c3ccc(NC4CCC(=O)NC4=O)cc3)CC1)C2
Standard InChI: InChI=1S/C41H50N8O6/c1-46-21-31(30-20-42-45-38(30)40(46)53)28-18-34(54-2)32(35(19-28)55-3)22-48-16-12-41(13-17-48)24-49(25-41)37(51)23-47-14-10-27(11-15-47)26-4-6-29(7-5-26)43-33-8-9-36(50)44-39(33)52/h4-7,18-21,27,33,43H,8-17,22-25H2,1-3H3,(H,42,45)(H,44,50,52)
Standard InChI Key: OXPZXMUNJKFVKB-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 9 684 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: 750.90 | Molecular Weight (Monoisotopic): 750.3853 | AlogP: 3.47 | #Rotatable Bonds: 10 |
| Polar Surface Area: 154.13 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.47 | CX Basic pKa: 8.11 | CX LogP: 0.37 | CX LogD: -0.27 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.21 | Np Likeness Score: -0.82 |
References
| 1. Sabnis RW.. (2022) Novel Compounds for Targeted Degradation of BRD9 and Their Use for Treating Cancer., 13 (1.0): [PMID:35059116] [10.1021/acsmedchemlett.1c00658] |
Source
Source(1):