| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4225604
Max Phase: Preclinical
Molecular Formula: C20H24FN5O
Molecular Weight: 369.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(C(=O)NN2CCN(c3cnccn3)CC2)C1c1ccc(F)cc1
Standard InChI: InChI=1S/C20H24FN5O/c1-20(2)17(14-3-5-15(21)6-4-14)18(20)19(27)24-26-11-9-25(10-12-26)16-13-22-7-8-23-16/h3-8,13,17-18H,9-12H2,1-2H3,(H,24,27)
Standard InChI Key: QPQLSOMRFZEYKS-UHFFFAOYSA-N
Associated Targets(Human)
SUP-B15 167 Activities
REH 364 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 369.44 | Molecular Weight (Monoisotopic): 369.1965 | AlogP: 2.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.36 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.76 | CX Basic pKa: 1.55 | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.90 | Np Likeness Score: -1.17 |
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):