ID: ALA5269050
Chembl Id: CHEMBL5269050
Max Phase: Preclinical
Molecular Formula: C15H18ClFN4O
Molecular Weight: 324.79
Associated Items:
Canonical SMILES: COc1ccc(Nc2nc(NCC(C)C)ncc2F)cc1Cl
Standard InChI: InChI=1S/C15H18ClFN4O/c1-9(2)7-18-15-19-8-12(17)14(21-15)20-10-4-5-13(22-3)11(16)6-10/h4-6,8-9H,7H2,1-3H3,(H2,18,19,20,21)
Standard InChI Key: WSQZYRFZGIBJJU-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 324.79 | Molecular Weight (Monoisotopic): 324.1153 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 59.07 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.72 | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.84 | Np Likeness Score: -1.56 |
| 1. Ai Y, Hwang L, MacKerell AD, Melnick A, Xue F.. (2021) Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond., 64 (8.0): [PMID:33844535] [10.1021/acs.jmedchem.0c01686] |
Source(1):
