ID: ALA3469836
Chembl Id: CHEMBL3469836
PubChem CID: 52819545
Max Phase: Preclinical
Molecular Formula: C13H16N2O2
Molecular Weight: 232.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCn1ccc2cc(NC(C)=O)ccc21
Standard InChI: InChI=1S/C13H16N2O2/c1-10(16)14-12-3-4-13-11(9-12)5-6-15(13)7-8-17-2/h3-6,9H,7-8H2,1-2H3,(H,14,16)
Standard InChI Key: YSSCBKJSKTXWTP-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: 232.28 | Molecular Weight (Monoisotopic): 232.1212 | AlogP: 2.25 | #Rotatable Bonds: 4 |
| Polar Surface Area: 43.26 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.88 | Np Likeness Score: -1.94 |
| 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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