ID: ALA3497176
Chembl Id: CHEMBL3497176
PubChem CID: 56781014
Max Phase: Preclinical
Molecular Formula: C20H24N6
Molecular Weight: 348.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2ccccc2nc1CN(C)CC1CCCN1c1cccnn1
Standard InChI: InChI=1S/C20H24N6/c1-15-19(23-18-9-4-3-8-17(18)22-15)14-25(2)13-16-7-6-12-26(16)20-10-5-11-21-24-20/h3-5,8-11,16H,6-7,12-14H2,1-2H3
Standard InChI Key: ZJPOGJHUKIGWGD-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: 348.45 | Molecular Weight (Monoisotopic): 348.2062 | AlogP: 2.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.06 | CX LogP: 2.23 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -1.44 |
| 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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