ID: ALA4228279
Chembl Id: CHEMBL4228279
PubChem CID: 145969569
Max Phase: Preclinical
Molecular Formula: C18H22FN3O2
Molecular Weight: 331.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nonc1CCCNC(=O)C1C(c2ccc(F)cc2)C1(C)C
Standard InChI: InChI=1S/C18H22FN3O2/c1-11-14(22-24-21-11)5-4-10-20-17(23)16-15(18(16,2)3)12-6-8-13(19)9-7-12/h6-9,15-16H,4-5,10H2,1-3H3,(H,20,23)
Standard InChI Key: LDUHXIMQLIPEGR-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: 331.39 | Molecular Weight (Monoisotopic): 331.1696 | AlogP: 3.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.85 |
| 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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