| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4226370
Max Phase: Preclinical
Molecular Formula: C19H18FN3O3
Molecular Weight: 355.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(C(=O)NCc2noc(-c3ccco3)n2)C1c1ccc(F)cc1
Standard InChI: InChI=1S/C19H18FN3O3/c1-19(2)15(11-5-7-12(20)8-6-11)16(19)17(24)21-10-14-22-18(26-23-14)13-4-3-9-25-13/h3-9,15-16H,10H2,1-2H3,(H,21,24)
Standard InChI Key: UEHKZKUTIYBPIQ-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: 355.37 | Molecular Weight (Monoisotopic): 355.1332 | AlogP: 3.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -1.42 |
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):