Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA609815
Max Phase: Preclinical
Molecular Formula: C13H16N4O6S
Molecular Weight: 356.36
Molecule Type: Small molecule
Associated Items:
ID: ALA609815
Max Phase: Preclinical
Molecular Formula: C13H16N4O6S
Molecular Weight: 356.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H16N4O6S/c1-22-8(19)4-24-12-6-2-16-17(11(6)14-5-15-12)13-10(21)9(20)7(3-18)23-13/h2,5,7,9-10,13,18,20-21H,3-4H2,1H3/t7-,9-,10-,13?/m1/s1
Standard InChI Key: SEFFYQFTWCTCGT-RJNFYWFKSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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: 356.36 | Molecular Weight (Monoisotopic): 356.0791 | AlogP: -1.30 | #Rotatable Bonds: 5 |
Polar Surface Area: 139.82 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.42 | CX Basic pKa: 2.05 | CX LogP: -1.38 | CX LogD: -1.38 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -0.28 |
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(1):