| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4849853
Max Phase: Preclinical
Molecular Formula: C41H45F3N6O6
Molecular Weight: 774.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1cc(-c2cc(F)c(O[C@H]3CCN(CC4CCN(C(=O)c5ccc(OC)c(N6CCC(=O)NC6=O)c5)CC4)C[C@@H]3F)c(F)c2)c2ccncc2c1=O
Standard InChI: InChI=1S/C41H45F3N6O6/c1-3-4-13-49-23-30(28-7-12-45-21-29(28)40(49)53)27-18-31(42)38(32(43)19-27)56-35-10-14-47(24-33(35)44)22-25-8-15-48(16-9-25)39(52)26-5-6-36(55-2)34(20-26)50-17-11-37(51)46-41(50)54/h5-7,12,18-21,23,25,33,35H,3-4,8-11,13-17,22,24H2,1-2H3,(H,46,51,54)/t33-,35-/m0/s1
Standard InChI Key: WJKOYUQUWSPEDI-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: 774.84 | Molecular Weight (Monoisotopic): 774.3353 | AlogP: 5.94 | #Rotatable Bonds: 11 |
| Polar Surface Area: 126.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.12 | CX Basic pKa: 7.56 | CX LogP: 3.55 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 56 | QED Weighted: 0.20 | Np Likeness Score: -0.89 |
References
| 1. Sabnis RW.. (2021) BRD9 Bifunctional Degraders for Treating Cancer., 12 (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580] |
Source
Source(1):