| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644491
Max Phase: Preclinical
Molecular Formula: C13H20N4O3S
Molecular Weight: 312.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC(CNCc1c[nH]c2c(=O)[nH]cnc12)C(O)CO
Standard InChI: InChI=1S/C13H20N4O3S/c1-21-6-9(10(19)5-18)3-14-2-8-4-15-12-11(8)16-7-17-13(12)20/h4,7,9-10,14-15,18-19H,2-3,5-6H2,1H3,(H,16,17,20)
Standard InChI Key: WFVWGCCKITWGOG-UHFFFAOYSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 81 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: 312.40 | Molecular Weight (Monoisotopic): 312.1256 | AlogP: -0.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 114.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: 8.36 | CX LogP: -1.16 | CX LogD: -2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.46 | Np Likeness Score: 0.16 |
References
| 1. (2014) Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, |
Source
Source(1):