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ID: ALA3746019
Max Phase: Preclinical
Molecular Formula: C13H9ClN4O2
Molecular Weight: 288.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc2c(C(=O)c3ccc(Cl)cc3)c[nH]c2c(=O)[nH]1
Standard InChI: InChI=1S/C13H9ClN4O2/c14-7-3-1-6(2-4-7)11(19)8-5-16-10-9(8)17-13(15)18-12(10)20/h1-5,16H,(H3,15,17,18,20)
Standard InChI Key: BTYCSAHKDXEZLW-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: 288.69 | Molecular Weight (Monoisotopic): 288.0414 | AlogP: 1.72 | #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: 3.47 | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.62 | Np Likeness Score: -0.64 |
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):