| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4226085
Max Phase: Preclinical
Molecular Formula: C23H28FN3O
Molecular Weight: 381.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccnc1CN1CCN(C(=O)C2C(c3ccc(F)cc3)C2(C)C)CC1
Standard InChI: InChI=1S/C23H28FN3O/c1-16-5-4-10-25-19(16)15-26-11-13-27(14-12-26)22(28)21-20(23(21,2)3)17-6-8-18(24)9-7-17/h4-10,20-21H,11-15H2,1-3H3
Standard InChI Key: RGPKNHVGMWBGPQ-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: 381.50 | Molecular Weight (Monoisotopic): 381.2216 | AlogP: 3.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 36.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.36 | CX LogP: 3.30 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.81 | Np Likeness Score: -0.97 |
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):