| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4228612
Max Phase: Preclinical
Molecular Formula: C20H27FN2O2
Molecular Weight: 346.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(C(=O)NN2CCC3(CCCO3)CC2)C1c1ccc(F)cc1
Standard InChI: InChI=1S/C20H27FN2O2/c1-19(2)16(14-4-6-15(21)7-5-14)17(19)18(24)22-23-11-9-20(10-12-23)8-3-13-25-20/h4-7,16-17H,3,8-13H2,1-2H3,(H,22,24)
Standard InChI Key: HEMNRDWDYWTLNP-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: 346.45 | Molecular Weight (Monoisotopic): 346.2057 | AlogP: 3.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.19 | CX Basic pKa: 2.71 | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.91 | Np Likeness Score: -0.04 |
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):