| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3644484
Max Phase: Preclinical
Molecular Formula: C17H20N4O3
Molecular Weight: 328.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]cnc2c(CN(Cc3ccccc3)C[C@@H](O)CO)c[nH]c12
Standard InChI: InChI=1S/C17H20N4O3/c22-10-14(23)9-21(7-12-4-2-1-3-5-12)8-13-6-18-16-15(13)19-11-20-17(16)24/h1-6,11,14,18,22-23H,7-10H2,(H,19,20,24)/t14-/m1/s1
Standard InChI Key: WBNKKFGASWUKMH-CQSZACIVSA-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: 328.37 | Molecular Weight (Monoisotopic): 328.1535 | AlogP: 0.61 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: 7.17 | CX LogP: 0.07 | CX LogD: -0.13 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.63 |
References
| 1. (2014) Acyclic amine inhibitors of nucleoside phosphorylases and hydrolases, |
Source
Source(1):