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ID: ALA1505372
Max Phase: Preclinical
Molecular Formula: C11H11FN6O2
Molecular Weight: 278.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(F)c2)n1
Standard InChI: InChI=1S/C11H11FN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)
Standard InChI Key: VVVWGFVAXRWEMB-UHFFFAOYSA-N
Associated Targets(Human)
ATPase family AAA domain-containing protein 5 122566 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Alpha-synuclein 10960 Activities
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TAR DNA-binding protein 43 40113 Activities
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Associated Targets(non-human)
Nonstructural protein 1 33327 Activities
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Citrate synthase, peroxisomal 26 Activities
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60S ribosomal protein L19-A 106 Activities
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Ammonium transporter MEP2 18 Activities
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General amino acid permease AGP1 23 Activities
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Plasmodium falciparum 966862 Activities
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INS1 2867 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: 278.25 | Molecular Weight (Monoisotopic): 278.0928 | AlogP: 1.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 4.01 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.58 | Np Likeness Score: -1.92 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):