| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143939
Max Phase: Preclinical
Molecular Formula: C25H26N4O7S
Molecular Weight: 526.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](n2ncc3c(SC/C=C/c4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C25H26N4O7S/c1-15(30)33-13-20-21(34-16(2)31)22(35-17(3)32)25(36-20)29-23-19(12-28-29)24(27-14-26-23)37-11-7-10-18-8-5-4-6-9-18/h4-10,12,14,20-22,25H,11,13H2,1-3H3/b10-7+/t20-,21-,22-,25-/m1/s1
Standard InChI Key: WRVKLPRKUAMVFJ-VMKZXWPISA-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: 526.57 | Molecular Weight (Monoisotopic): 526.1522 | AlogP: 2.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 131.73 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.14 | CX LogP: 2.86 | CX LogD: 2.86 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.18 | Np Likeness Score: 0.06 |
References
| 1. Rideout JL, Krenitsky TA, Chao EY, Elion GB, Williams RB, Latter VS.. (1983) Pyrazolo[3,4-d]pyrimidine ribonucleosides as anticoccidials. 3. Synthesis and activity of some nucleosides of 4-[(arylalkenyl)thio]pyrazolo[3,4-d]pyrimidines., 26 (10): [PMID:6620308] [10.1021/jm00364a024] |
Source
Source(1):