| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA611574
Max Phase: Preclinical
Molecular Formula: C16H25N4O7PS
Molecular Weight: 448.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(CCSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O)OCC
Standard InChI: InChI=1S/C16H25N4O7PS/c1-3-25-28(24,26-4-2)5-6-29-15-10-7-19-20(14(10)17-9-18-15)16-13(23)12(22)11(8-21)27-16/h7,9,11-13,16,21-23H,3-6,8H2,1-2H3/t11-,12-,13-,16?/m1/s1
Standard InChI Key: UDCIMFURNLEWIJ-QMCPWEQMSA-N
Associated Targets(non-human)
Eimeria tenella 990 Activities
Gallus gallus 1187 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 448.44 | Molecular Weight (Monoisotopic): 448.1182 | AlogP: 0.80 | #Rotatable Bonds: 10 |
| Polar Surface Area: 149.05 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 2.18 | CX LogP: -0.75 | CX LogD: -0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.22 |
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):