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ID: ALA4228930
Max Phase: Preclinical
Molecular Formula: C22H30FN3O2
Molecular Weight: 387.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC2(CCC1=O)CCN(NC(=O)C1C(c3ccc(F)cc3)C1(C)C)CC2
Standard InChI: InChI=1S/C22H30FN3O2/c1-21(2)18(15-4-6-16(23)7-5-15)19(21)20(28)24-26-12-10-22(11-13-26)9-8-17(27)25(3)14-22/h4-7,18-19H,8-14H2,1-3H3,(H,24,28)
Standard InChI Key: YLDKFTRUCXWSFT-UHFFFAOYSA-N
Associated Targets(Human)
SUP-B15 167 Activities
REH 364 Activities
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Molecule Features
| 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 |
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 |
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Properties
| Molecular Weight: 387.50 | Molecular Weight (Monoisotopic): 387.2322 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 2.69 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.87 | Np Likeness Score: -0.16 |
References
| 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] |
Source
Source(1):