ID: ALA23385
Chembl Id: CHEMBL23385
PubChem CID: 44459204
Max Phase: Preclinical
Molecular Formula: C8H10N3O2S+
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[N+]1=C2SC=NN2C(=O)C(C)C1=O
Standard InChI: InChI=1S/C8H10N3O2S/c1-3-10-6(12)5(2)7(13)11-8(10)14-4-9-11/h4-5H,3H2,1-2H3/q+1
Standard InChI Key: YMINNZLLIBLHEL-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 212.25 | Molecular Weight (Monoisotopic): 212.0488 | AlogP: 0.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.76 | CX Basic pKa: ┄ | CX LogP: -2.31 | CX LogD: -1.30 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.46 | 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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