ID: ALA5191704
Chembl Id: CHEMBL5191704
PubChem CID: 118980476
Max Phase: Preclinical
Molecular Formula: C13H17N5O2S
Molecular Weight: 307.38
Associated Items:
Canonical SMILES: N#CN1CCC(C(=O)Nc2ncc(N3CCOCC3)s2)C1
Standard InChI: InChI=1S/C13H17N5O2S/c14-9-17-2-1-10(8-17)12(19)16-13-15-7-11(21-13)18-3-5-20-6-4-18/h7,10H,1-6,8H2,(H,15,16,19)
Standard InChI Key: ONIHSXKWNFYNNS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 307.38 | Molecular Weight (Monoisotopic): 307.1103 | AlogP: 0.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.15 | CX Basic pKa: 0.76 | CX LogP: 0.79 | CX LogD: 0.72 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.83 | Np Likeness Score: -2.02 |
| 1. Hafez N, Modather El-Awadly Z, Arafa RK.. (2022) UCH-L3 structure and function: Insights about a promising drug target., 227 [PMID:34752952] [10.1016/j.ejmech.2021.113970] |
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