| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4868226
Max Phase: Preclinical
Molecular Formula: C41H47ClN6O6
Molecular Weight: 755.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1cc(-c2ccc(OC3CCN(CC4CCN(C(=O)c5ccc(Cl)c(N6CCC(=O)NC6=O)c5)CC4)CC3)c(OC)c2)c2ccncc2c1=O
Standard InChI: InChI=1S/C41H47ClN6O6/c1-3-4-16-47-26-33(31-9-15-43-24-32(31)40(47)51)28-6-8-36(37(23-28)53-2)54-30-12-17-45(18-13-30)25-27-10-19-46(20-11-27)39(50)29-5-7-34(42)35(22-29)48-21-14-38(49)44-41(48)52/h5-9,15,22-24,26-27,30H,3-4,10-14,16-21,25H2,1-2H3,(H,44,49,52)
Standard InChI Key: MQXFOTNUITWXQX-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: 755.32 | Molecular Weight (Monoisotopic): 754.3246 | AlogP: 6.37 | #Rotatable Bonds: 11 |
| Polar Surface Area: 126.31 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.28 | CX Basic pKa: 9.26 | CX LogP: 3.67 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.19 | Np Likeness Score: -0.98 |
References
| 1. Sabnis RW.. (2021) BRD9 Bifunctional Degraders for Treating Cancer., 12 (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580] |
Source
Source(1):