| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4856509
Max Phase: Preclinical
Molecular Formula: C42H49ClN6O7
Molecular Weight: 785.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1cc(-c2cc(OC)c(OC3CCN(CC4CCN(C(=O)c5ccc(Cl)c(N6CCC(=O)NC6=O)c5)CC4)CC3)c(OC)c2)c2ccncc2c1=O
Standard InChI: InChI=1S/C42H49ClN6O7/c1-4-5-15-48-26-33(31-8-14-44-24-32(31)41(48)52)29-22-36(54-2)39(37(23-29)55-3)56-30-11-16-46(17-12-30)25-27-9-18-47(19-10-27)40(51)28-6-7-34(43)35(21-28)49-20-13-38(50)45-42(49)53/h6-8,14,21-24,26-27,30H,4-5,9-13,15-20,25H2,1-3H3,(H,45,50,53)
Standard InChI Key: XGYWVYJNKZAZLG-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: 785.34 | Molecular Weight (Monoisotopic): 784.3351 | AlogP: 6.38 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.54 | Molecular Species: BASE | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 9.17 | CX LogP: 3.51 | CX LogD: 1.74 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.17 | Np Likeness Score: -0.90 |
References
| 1. Sabnis RW.. (2021) BRD9 Bifunctional Degraders for Treating Cancer., 12 (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580] |
Source
Source(1):