| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1234234
Max Phase: Preclinical
Molecular Formula: C12H18N4O4S
Molecular Weight: 314.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6-,7-,9-,10-,12-/m1/s1
Standard InChI Key: QLPPCUVJNCMYFD-SANHVUMCSA-N
Associated Targets(Human)
ADA Tclin Adenosine deaminase (129 Activities)
Associated Targets(non-human)
Adenosine deaminase (8 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: 314.37 | Molecular Weight (Monoisotopic): 314.1049 | AlogP: -0.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.13 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 8.21 | CX LogP: -1.43 | CX LogD: -2.26 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.58 | Np Likeness Score: 0.68 |
References
| 1. Cheviet T, Lefebvre-Tournier I, Wein S, Peyrottes S.. (2019) Plasmodium Purine Metabolism and Its Inhibition by Nucleoside and Nucleotide Analogues., 62 (18): [PMID:30964283] [10.1021/acs.jmedchem.9b00182] |
Source
Source(1):