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ID: ALA4227409
Max Phase: Preclinical
Molecular Formula: C19H27FN2O2
Molecular Weight: 334.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(C(=O)NCCCN2CCOCC2)C1c1ccc(F)cc1
Standard InChI: InChI=1S/C19H27FN2O2/c1-19(2)16(14-4-6-15(20)7-5-14)17(19)18(23)21-8-3-9-22-10-12-24-13-11-22/h4-7,16-17H,3,8-13H2,1-2H3,(H,21,23)
Standard InChI Key: MBVYHIXMRGJYRI-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 |
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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: 334.44 | Molecular Weight (Monoisotopic): 334.2057 | AlogP: 2.40 | #Rotatable Bonds: 6 |
| 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: | CX Basic pKa: 7.00 | CX LogP: 1.98 | CX LogD: 1.84 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.95 |
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):