ID: ALA3495152
Chembl Id: CHEMBL3495152
PubChem CID: 53569383
Max Phase: Preclinical
Molecular Formula: C17H16FN5O2
Molecular Weight: 341.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(OCc2noc(CN3CCc4cncnc4C3)n2)cc1
Standard InChI: InChI=1S/C17H16FN5O2/c18-13-1-3-14(4-2-13)24-10-16-21-17(25-22-16)9-23-6-5-12-7-19-11-20-15(12)8-23/h1-4,7,11H,5-6,8-10H2
Standard InChI Key: RZOCAYMNJQUXEF-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 341.35 | Molecular Weight (Monoisotopic): 341.1288 | AlogP: 2.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.17 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.69 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -2.16 |
| 1. University of Dundee Gates Library Compound Collection, [10.6019/CHEMBL3436366] |
| 2. University of Dundee, Gates Library screen for HepG2 cell viability., [10.6019/CHEMBL3507680] |
| 3. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
| 4. Abraham, Matthew et al. (2020) Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials, 6 (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482] |
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