| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1161257
Max Phase: Preclinical
Molecular Formula: C7H9N5O3S
Molecular Weight: 243.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2CCS(=O)(=O)O
Standard InChI: InChI=1S/C7H9N5O3S/c8-6-5-7(10-3-9-6)12(4-11-5)1-2-16(13,14)15/h3-4H,1-2H2,(H2,8,9,10)(H,13,14,15)
Standard InChI Key: QVIVYTFFLSTWLW-UHFFFAOYSA-N
Associated Targets(non-human)
Alcohol dehydrogenase 205 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 243.25 | Molecular Weight (Monoisotopic): 243.0426 | AlogP: -0.70 | #Rotatable Bonds: 3 |
| Polar Surface Area: 123.99 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.41 | CX Basic pKa: 4.17 | CX LogP: -4.39 | CX LogD: -3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.68 | Np Likeness Score: -0.61 |
References
| 1. Mundill PH, Fries RW, Woenckhaus C, Plapp BV.. (1981) Sulfonate analogues of adenosine nucleotides as inhibitors of nucleotide-binding enzymes., 24 (4): [PMID:7021832] [10.1021/jm00136a021] |
Source
Source(1):