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ID: ALA454549
Max Phase: Preclinical
Molecular Formula: C12H11N3O
Molecular Weight: 213.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)c2cnccn2)cc1
Standard InChI: InChI=1S/C12H11N3O/c1-9-2-4-10(5-3-9)15-12(16)11-8-13-6-7-14-11/h2-8H,1H3,(H,15,16)
Standard InChI Key: KJVVRLJAZVEKDF-UHFFFAOYSA-N
Associated Targets(Human)
microRNA 21 64692 Activities
Ras-related protein Rab-9A 22488 Activities
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Survival motor neuron protein 34246 Activities
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Niemann-Pick C1 protein 18985 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase iota 116820 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Chlorella vulgaris 142 Activities
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Trichophyton mentagrophytes 4846 Activities
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Mycobacterium tuberculosis 203094 Activities
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Plasmodium falciparum 966862 Activities
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Luciferin 4-monooxygenase 66902 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: 213.24 | Molecular Weight (Monoisotopic): 213.0902 | AlogP: 2.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.83 | Np Likeness Score: -2.06 |
References
| 1. Dolezal M, Dolezal M, Cmedlova P, Palek L, Vinsova J, Kunes J, Buchta V, Jampilek J, Kralova K.. (2008) Synthesis and antimycobacterial evaluation of substituted pyrazinecarboxamides., 43 (5): [PMID:17870211] [10.1016/j.ejmech.2007.07.013] |
| 2. PubChem BioAssay data set, |
Source
Source(2):