ID: ALA5195718
Chembl Id: CHEMBL5195718
PubChem CID: 168288917
Max Phase: Preclinical
Molecular Formula: C15H19N5O3S
Molecular Weight: 349.42
Associated Items:
Canonical SMILES: Cn1c(SCC#CCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C
Standard InChI: InChI=1S/C15H19N5O3S/c1-18-11-12(19(2)14(22)17-13(11)21)16-15(18)24-10-4-3-5-20-6-8-23-9-7-20/h5-10H2,1-2H3,(H,17,21,22)
Standard InChI Key: ROZHPJQFAMHKJJ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 349.42 | Molecular Weight (Monoisotopic): 349.1209 | AlogP: -0.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.15 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.25 | CX Basic pKa: 5.76 | CX LogP: 0.71 | CX LogD: 0.70 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: -1.95 |
| 1. Łowicki D, Przybylski P.. (2022) Tandem construction of biological relevant aliphatic 5-membered N-heterocycles., 235 [PMID:35344904] [10.1016/j.ejmech.2022.114303] |
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