ID: ALA3496260
Chembl Id: CHEMBL3496260
PubChem CID: 32647659
Max Phase: Preclinical
Molecular Formula: C17H17N5O2S
Molecular Weight: 355.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cc1csc(-c2ccco2)n1)N1CCN(c2cnccn2)CC1
Standard InChI: InChI=1S/C17H17N5O2S/c23-16(10-13-12-25-17(20-13)14-2-1-9-24-14)22-7-5-21(6-8-22)15-11-18-3-4-19-15/h1-4,9,11-12H,5-8,10H2
Standard InChI Key: DJPLLBFGEWKOEM-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: 355.42 | Molecular Weight (Monoisotopic): 355.1103 | AlogP: 2.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.95 | CX LogP: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -2.67 |
| 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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