ID: ALA3496927
Chembl Id: CHEMBL3496927
PubChem CID: 53570415
Max Phase: Preclinical
Molecular Formula: C17H18N4O2
Molecular Weight: 310.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CC(=O)N(C)Cc2nnc3ccccn23)cc1
Standard InChI: InChI=1S/C17H18N4O2/c1-20(12-16-19-18-15-5-3-4-10-21(15)16)17(22)11-13-6-8-14(23-2)9-7-13/h3-10H,11-12H2,1-2H3
Standard InChI Key: AYLBAENPTDDFDP-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: 310.36 | Molecular Weight (Monoisotopic): 310.1430 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.61 | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -2.21 |
| 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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