ID: ALA3495263
Chembl Id: CHEMBL3495263
PubChem CID: 53597549
Max Phase: Preclinical
Molecular Formula: C17H24N4O2
Molecular Weight: 316.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)Nc1ccc2c(ccn2CC(=O)N(CC)CC)c1
Standard InChI: InChI=1S/C17H24N4O2/c1-4-18-17(23)19-14-7-8-15-13(11-14)9-10-21(15)12-16(22)20(5-2)6-3/h7-11H,4-6,12H2,1-3H3,(H2,18,19,23)
Standard InChI Key: SFWBVIOLAQRKEX-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 |
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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: 316.41 | Molecular Weight (Monoisotopic): 316.1899 | AlogP: 2.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.36 | CX Basic pKa: ┄ | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -2.32 |
| 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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