ID: ALA345574
Chembl Id: CHEMBL345574
PubChem CID: 44373258
Max Phase: Preclinical
Molecular Formula: C12H18N3O2S+
Molecular Weight: 268.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCC1C(=O)N(CC)c2scn[n+]2C1=O
Standard InChI: InChI=1S/C12H18N3O2S/c1-3-5-6-7-9-10(16)14(4-2)12-15(11(9)17)13-8-18-12/h8-9H,3-7H2,1-2H3/q+1
Standard InChI Key: JAORQDZHBOOVLL-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 268.36 | Molecular Weight (Monoisotopic): 268.1114 | AlogP: 1.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.15 | Molecular Species: ACID | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.43 | CX Basic pKa: ┄ | CX LogP: -0.35 | CX LogD: -1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.46 | Np Likeness Score: -0.09 |
| 1. Glennon RA, Rogers ME, Smith JD, El-Said MK, Egle JL.. (1981) Mesoionic xanthine analogues: phosphodiesterase inhibitory and hypotensive activity., 24 (6): [PMID:6265635] [10.1021/jm00138a002] |
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