| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094780
Max Phase: Preclinical
Molecular Formula: C40H43F2N7O5S
Molecular Weight: 771.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCc2c(CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)C(F)(F)C3)csc2C1
Standard InChI: InChI=1S/C40H43F2N7O5S/c1-47-18-29(28-16-43-46-37(28)39(47)52)24-14-33(53-2)30(34(15-24)54-3)19-48-12-10-27-25(21-55-35(27)20-48)17-49-13-11-31(40(41,42)22-49)23-4-6-26(7-5-23)44-32-8-9-36(50)45-38(32)51/h4-7,14-16,18,21,31-32,44H,8-13,17,19-20,22H2,1-3H3,(H,43,46)(H,45,50,51)
Standard InChI Key: AYRCFTJQWBAGQR-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 9 684 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: 771.89 | Molecular Weight (Monoisotopic): 771.3014 | AlogP: 5.41 | #Rotatable Bonds: 10 |
| Polar Surface Area: 133.82 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.47 | CX Basic pKa: 6.91 | CX LogP: 3.36 | CX LogD: 3.35 |
| Aromatic Rings: 5 | Heavy Atoms: 55 | QED Weighted: 0.16 | Np Likeness Score: -0.61 |
References
| 1. Sabnis RW.. (2022) Novel Compounds for Targeted Degradation of BRD9 and Their Use for Treating Cancer., 13 (1.0): [PMID:35059116] [10.1021/acsmedchemlett.1c00658] |
Source
Source(1):