| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5090218
Max Phase: Preclinical
Molecular Formula: C24H32F2N6O2
Molecular Weight: 474.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2nccc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
Standard InChI: InChI=1S/C24H32F2N6O2/c1-15-13-31(14-16(2)24(15,25)26)21-27-10-8-20(29-21)28-17-6-7-18-19(12-17)32(22(33)30(18)5)11-9-23(3,4)34/h6-8,10,12,15-16,34H,9,11,13-14H2,1-5H3,(H,27,28,29)/t15-,16+
Standard InChI Key: MLRMGHITRSOINN-IYBDPMFKSA-N
Associated Targets(Human)
B-cell lymphoma 6 protein 838 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: 474.56 | Molecular Weight (Monoisotopic): 474.2555 | AlogP: 3.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.21 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.18 | CX LogP: 4.02 | CX LogD: 3.99 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.57 | Np Likeness Score: -0.88 |
References
| 1. SGC Frankfurt. (2022) Data for DCP probe CCT369260, [10.6019/CHEMBL5058646] |
Source
Source(1):