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ID: ALA3644494
Max Phase: Preclinical
Molecular Formula: C12H18N4O3S
Molecular Weight: 298.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSCC(O)C(O)CNCc1c[nH]c2c(=O)[nH]cnc12
Standard InChI: InChI=1S/C12H18N4O3S/c1-20-5-9(18)8(17)4-13-2-7-3-14-11-10(7)15-6-16-12(11)19/h3,6,8-9,13-14,17-18H,2,4-5H2,1H3,(H,15,16,19)
Standard InChI Key: ANFGJKWKGAPTFC-UHFFFAOYSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Associated Targets(non-human)
Purine nucleoside phosphorylase 81 Activities
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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: 298.37 | Molecular Weight (Monoisotopic): 298.1100 | AlogP: -0.57 | #Rotatable Bonds: 7 |
| 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: 10.03 | CX Basic pKa: 8.03 | CX LogP: -1.19 | CX LogD: -1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: -0.34 |
References
| 1. (2014) Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, |
Source
Source(1):