ID: ALA3487138
Chembl Id: CHEMBL3487138
PubChem CID: 22203950
Max Phase: Preclinical
Molecular Formula: C14H23N5O2S
Molecular Weight: 325.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1cc(CN(C)S(=O)(=O)c2cnn(CC)c2C)c(C)n1
Standard InChI: InChI=1S/C14H23N5O2S/c1-6-18-10-13(11(3)16-18)9-17(5)22(20,21)14-8-15-19(7-2)12(14)4/h8,10H,6-7,9H2,1-5H3
Standard InChI Key: HLHMNBUARQNBDQ-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: 325.44 | Molecular Weight (Monoisotopic): 325.1572 | AlogP: 1.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 73.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.83 | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.81 | Np Likeness Score: -2.64 |
| 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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