| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA609531
Max Phase: Preclinical
Molecular Formula: C12H16N4O4S
Molecular Weight: 312.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(C)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H16N4O4S/c1-5-14-10-7(11(15-5)21-2)13-4-16(10)12-9(19)8(18)6(3-17)20-12/h4,6,8-9,12,17-19H,3H2,1-2H3/t6-,8-,9-,12?/m1/s1
Standard InChI Key: RJTUIEGXBFJSMV-PUXKXDTASA-N
Associated Targets(non-human)
Eimeria tenella 990 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: 312.35 | Molecular Weight (Monoisotopic): 312.0892 | AlogP: -0.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 113.52 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.45 | CX Basic pKa: 3.27 | CX LogP: -0.16 | CX LogD: -0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: 0.38 |
References
| 1. Krenitsky TA, Rideout JL, Koszalka GW, Inmon RB, Chao EY, Elion GB, Latter VS, Williams RB.. (1982) Pyrazolo[3,4-d]pyrimidine ribonucleosides as anticoccidials. 1. Synthesis and activity of some nucleosides of purines and 4-(alkylthio)pyrazolo[3,4-d]pyrimidines., 25 (1): [PMID:7086819] [10.1021/jm00343a007] |
Source
Source(1):