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ID: ALA1275661
Max Phase: Preclinical
Molecular Formula: C11H10N2O3
Molecular Weight: 218.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)C(Cc2ccccc2)C(=O)N1
Standard InChI: InChI=1S/C11H10N2O3/c14-9-8(10(15)13-11(16)12-9)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,12,13,14,15,16)
Standard InChI Key: MENIJRPFVLNJIH-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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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: 218.21 | Molecular Weight (Monoisotopic): 218.0691 | AlogP: 0.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.27 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.49 | CX Basic pKa: | CX LogP: 0.85 | CX LogD: -0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: 0.02 |
References
| 1. Cui H, Ruda GF, Carrero-Lérida J, Ruiz-Pérez LM, Gilbert IH, González-Pacanowska D.. (2010) Exploring new inhibitors of Plasmodium falciparum purine nucleoside phosphorylase., 45 (11): [PMID:20817362] [10.1016/j.ejmech.2010.08.026] |
| 2. PubChem BioAssay data set, |
Source
Source(2):