ID: ALA4228732
Chembl Id: CHEMBL4228732
PubChem CID: 145969135
Max Phase: Preclinical
Molecular Formula: C23H24FN3O
Molecular Weight: 377.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nccn1-c1ccccc1CNC(=O)C1C(c2ccc(F)cc2)C1(C)C
Standard InChI: InChI=1S/C23H24FN3O/c1-15-25-12-13-27(15)19-7-5-4-6-17(19)14-26-22(28)21-20(23(21,2)3)16-8-10-18(24)11-9-16/h4-13,20-21H,14H2,1-3H3,(H,26,28)
Standard InChI Key: ZEMGFPMQOJSMIA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 377.46 | Molecular Weight (Monoisotopic): 377.1903 | AlogP: 4.38 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.64 | CX LogP: 3.73 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.10 |
| 1. Nair RR, Geldenhuys WJ, Piktel D, Sadana P, Gibson LF.. (2018) Novel compounds that target lipoprotein lipase and mediate growth arrest in acute lymphoblastic leukemia., 28 (10): [PMID:29650292] [10.1016/j.bmcl.2018.03.061] |
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