| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853991
Max Phase: Preclinical
Molecular Formula: C40H45ClN6O7
Molecular Weight: 757.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CCN1CCC(OC2CCN(C(=O)c3ccc(Cl)c(N4CCC(=O)NC4=O)c3)CC2)CC1
Standard InChI: InChI=1S/C40H45ClN6O7/c1-44-24-32(29-6-13-42-23-31(29)39(44)50)26-21-35(52-2)30(36(22-26)53-3)11-16-45-14-7-27(8-15-45)54-28-9-17-46(18-10-28)38(49)25-4-5-33(41)34(20-25)47-19-12-37(48)43-40(47)51/h4-6,13,20-24,27-28H,7-12,14-19H2,1-3H3,(H,43,48,51)
Standard InChI Key: QCZROHALGMEVOV-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: 757.29 | Molecular Weight (Monoisotopic): 756.3038 | AlogP: 5.05 | #Rotatable Bonds: 10 |
| 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: 11.27 | CX Basic pKa: 8.40 | CX LogP: 2.05 | CX LogD: 1.01 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.24 | Np Likeness Score: -0.63 |
References
| 1. Sabnis RW.. (2021) BRD9 Bifunctional Degraders for Treating Cancer., 12 (12.0): [PMID:34917243] [10.1021/acsmedchemlett.1c00580] |
Source
Source(1):