ID: ALA160947
Chembl Id: CHEMBL160947
PubChem CID: 44373273
Max Phase: Preclinical
Molecular Formula: C10H13N2O2S+
Molecular Weight: 225.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1C(=O)N(CC)c2scc[n+]2C1=O
Standard InChI: InChI=1S/C10H13N2O2S/c1-3-7-8(13)11(4-2)10-12(9(7)14)5-6-15-10/h5-7H,3-4H2,1-2H3/q+1
Standard InChI Key: FJUDVAQTKNYSRN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 225.29 | Molecular Weight (Monoisotopic): 225.0692 | AlogP: 1.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.26 | Molecular Species: ACID | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.12 | CX Basic pKa: ┄ | CX LogP: -2.39 | CX LogD: -3.63 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.56 | Np Likeness Score: -0.43 |
| 1. Rogers ME, Glennon RA, Smith JD, Boots MR, Nanavati N, Maconaughey E, Aub D, Thomas S, Bass RG, Mbagwu G.. (1981) Mesoionic purinone analogues as inhibitors of cyclic-AMP phosphodiesterase: a comparison of several ring systems., 24 (11): [PMID:6273558] [10.1021/jm00143a004] |
| 2. 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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