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ID: ALA3207762
Max Phase: Preclinical
Molecular Formula: C9H8N4O
Molecular Weight: 188.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O/N=C/c1cn(-c2ccccc2)nn1
Standard InChI: InChI=1S/C9H8N4O/c14-10-6-8-7-13(12-11-8)9-4-2-1-3-5-9/h1-7,14H/b10-6+
Standard InChI Key: ACCGKTIQIFVNGB-UXBLZVDNSA-N
Associated Targets(Human)
microRNA 21 (64692 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 Activities)
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Peritoneal macrophage (1554 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: 188.19 | Molecular Weight (Monoisotopic): 188.0698 | AlogP: 1.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.30 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.57 | CX Basic pKa: 0.31 | CX LogP: 2.07 | CX LogD: 1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.44 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
| 2. Gonzaga DTG, Ferreira LBG, Moreira Maramaldo Costa TE, von Ranke NL, Anastácio Furtado Pacheco P, Sposito Simões AP, Arruda JC, Dantas LP, de Freitas HR, de Melo Reis RA, Penido C, Bello ML, Castro HC, Rodrigues CR, Ferreira VF, Faria RX, da Silva FC.. (2017) 1-Aryl-1H- and 2-aryl-2H-1,2,3-triazole derivatives blockade P2X7 receptor in vitro and inflammatory response in vivo., 139 [PMID:28858765] [10.1016/j.ejmech.2017.08.034] |
Source
Source(2):