ID: ALA4227678
Chembl Id: CHEMBL4227678
PubChem CID: 145969759
Max Phase: Preclinical
Molecular Formula: C18H22FN3O
Molecular Weight: 315.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C=NN=C1C(C)NC(=O)C1C(c2ccc(F)cc2)C1(C)C
Standard InChI: InChI=1S/C18H22FN3O/c1-10-9-20-22-16(10)11(2)21-17(23)15-14(18(15,3)4)12-5-7-13(19)8-6-12/h5-11,14-15H,1-4H3,(H,21,23)
Standard InChI Key: FIZQPRDIWIAHCE-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: 315.39 | Molecular Weight (Monoisotopic): 315.1747 | AlogP: 3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.82 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.10 | CX Basic pKa: | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.23 |
| 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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