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ID: ALA4229207
Max Phase: Preclinical
Molecular Formula: C20H26FNO3
Molecular Weight: 347.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C(C(=O)NCC2CCC(C(=O)O)CC2)C1c1ccc(F)cc1
Standard InChI: InChI=1S/C20H26FNO3/c1-20(2)16(13-7-9-15(21)10-8-13)17(20)18(23)22-11-12-3-5-14(6-4-12)19(24)25/h7-10,12,14,16-17H,3-6,11H2,1-2H3,(H,22,23)(H,24,25)
Standard InChI Key: GBWVWDFLDLELOX-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: 347.43 | Molecular Weight (Monoisotopic): 347.1897 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.40 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.27 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.86 | Np Likeness Score: -0.27 |
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):