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ID: ALA4228206
Max Phase: Preclinical
Molecular Formula: C20H26FN3O
Molecular Weight: 343.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc[nH]c1CCCCNC(=O)C1C(c2ccc(F)cc2)C1(C)C
Standard InChI: InChI=1S/C20H26FN3O/c1-13-16(24-12-23-13)6-4-5-11-22-19(25)18-17(20(18,2)3)14-7-9-15(21)10-8-14/h7-10,12,17-18H,4-6,11H2,1-3H3,(H,22,25)(H,23,24)
Standard InChI Key: QHSUSPBVSNKVPY-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 |
|---|
Properties
| Molecular Weight: 343.45 | Molecular Weight (Monoisotopic): 343.2060 | AlogP: 3.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.20 | CX LogP: 2.80 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.75 | Np Likeness Score: -0.39 |
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):