| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644485
Max Phase: Preclinical
Molecular Formula: C12H18N4O4
Molecular Weight: 282.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c(CNCC(CO)[C@H](O)CO)c[nH]c12
Standard InChI: InChI=1S/C12H18N4O4/c17-4-8(9(19)5-18)2-13-1-7-3-14-11-10(7)15-6-16-12(11)20/h3,6,8-9,13-14,17-19H,1-2,4-5H2,(H,15,16,20)/t8?,9-/m1/s1
Standard InChI Key: MXMZHPBJYLDKFX-YGPZHTELSA-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: 282.30 | Molecular Weight (Monoisotopic): 282.1328 | AlogP: -1.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 8.01 | CX LogP: -2.67 | CX LogD: -3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.36 | Np Likeness Score: 0.46 |
References
| 1. (2014) Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, |
Source
Source(1):