| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5094818
Max Phase: Preclinical
Molecular Formula: C37H39ClF3N7O4
Molecular Weight: 738.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2cn(C)c(=O)c3cnccc23)c(Cl)cc1CN1CCC(N2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)C(F)(F)C1
Standard InChI: InChI=1S/C37H39ClF3N7O4/c1-45-20-27(24-7-9-42-18-26(24)36(45)51)25-17-32(52-2)22(15-28(25)38)19-46-10-8-33(37(40,41)21-46)48-13-11-47(12-14-48)31-5-3-23(16-29(31)39)43-30-4-6-34(49)44-35(30)50/h3,5,7,9,15-18,20,30,33,43H,4,6,8,10-14,19,21H2,1-2H3,(H,44,49,50)
Standard InChI Key: VZXULQNINGJQBF-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: 738.21 | Molecular Weight (Monoisotopic): 737.2704 | AlogP: 4.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 112.04 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 5.00 | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.25 | Np Likeness Score: -0.79 |
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):