| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3746497
Max Phase: Preclinical
Molecular Formula: C13H10N4O2
Molecular Weight: 254.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(C(=O)c3ccccc3)c[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C13H10N4O2/c14-13-16-9-8(6-15-10(9)12(19)17-13)11(18)7-4-2-1-3-5-7/h1-6,15H,(H3,14,16,17,19)
Standard InChI Key: FXUZAWGUBCPFPH-UHFFFAOYSA-N
Associated Targets(Human)
Purine nucleoside phosphorylase 774 Activities
Xanthine dehydrogenase 1038 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: 254.25 | Molecular Weight (Monoisotopic): 254.0804 | AlogP: 1.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.51 | CX Basic pKa: 3.82 | CX LogP: 0.96 | CX LogD: 0.95 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.59 | Np Likeness Score: -0.37 |
References
| 1. Rodrigues MV, Barbosa AF, da Silva JF, dos Santos DA, Vanzolini KL, de Moraes MC, Corrêa AG, Cass QB.. (2016) 9-Benzoyl 9-deazaguanines as potent xanthine oxidase inhibitors., 24 (2): [PMID:26712096] [10.1016/j.bmc.2015.12.006] |
Source
Source(1):