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ID: ALA4227612
Max Phase: Preclinical
Molecular Formula: C18H20FN3O
Molecular Weight: 313.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(CNC(=O)C2C(c3ccc(F)cc3)C2(C)C)cn1
Standard InChI: InChI=1S/C18H20FN3O/c1-11-8-21-14(9-20-11)10-22-17(23)16-15(18(16,2)3)12-4-6-13(19)7-5-12/h4-9,15-16H,10H2,1-3H3,(H,22,23)
Standard InChI Key: SERZGWBNFYEIJI-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: 313.38 | Molecular Weight (Monoisotopic): 313.1590 | AlogP: 2.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.26 | CX Basic pKa: 1.06 | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.94 | Np Likeness Score: -0.77 |
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):