| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4846259
Max Phase: Preclinical
Molecular Formula: C42H49FN6O7
Molecular Weight: 768.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1cc(-c2ccc(O[C@H]3CCN(CC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)C[C@@H]3F)c(OC)c2)c2ccncc2c1=O
Standard InChI: InChI=1S/C42H49FN6O7/c1-4-5-16-48-25-32(30-10-15-44-23-31(30)41(48)52)28-6-9-37(38(22-28)55-3)56-35-13-17-46(26-33(35)43)24-27-11-18-47(19-12-27)40(51)29-7-8-36(54-2)34(21-29)49-20-14-39(50)45-42(49)53/h6-10,15,21-23,25,27,33,35H,4-5,11-14,16-20,24,26H2,1-3H3,(H,45,50,53)/t33-,35-/m0/s1
Standard InChI Key: RHYLAIPZKCALML-LRHLLKFHSA-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: 768.89 | Molecular Weight (Monoisotopic): 768.3647 | AlogP: 5.67 | #Rotatable Bonds: 12 |
| Polar Surface Area: 135.54 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 7.75 | CX LogP: 3.11 | CX LogD: 2.59 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.19 | Np Likeness Score: -0.80 |
References
| 1. Sabnis RW.. (2021) BRD9 Bifunctional Degraders for Treating Cancer., 12 (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580] |
Source
Source(1):