| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5092303
Max Phase: Preclinical
Molecular Formula: C40H42F5N5O4
Molecular Weight: 751.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(c1ccc(-c2cn(C)c(=O)c3cc(F)ccc23)cc1OC(F)(F)F)N1CCC(C2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3F)CC2)CC1
Standard InChI: InChI=1S/C40H42F5N5O4/c1-23(29-6-3-26(19-36(29)54-40(43,44)45)32-22-48(2)39(53)31-20-27(41)4-7-30(31)32)49-15-11-24(12-16-49)25-13-17-50(18-14-25)35-9-5-28(21-33(35)42)46-34-8-10-37(51)47-38(34)52/h3-7,9,19-25,34,46H,8,10-18H2,1-2H3,(H,47,51,52)
Standard InChI Key: GRAQAOSQFWEBTC-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: 751.80 | Molecular Weight (Monoisotopic): 751.3157 | AlogP: 7.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 95.91 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 7.76 | CX LogP: 6.63 | CX LogD: 6.11 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.14 | Np Likeness Score: -0.83 |
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):