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ID: ALA4162056
Max Phase: Preclinical
Molecular Formula: C11H12ClN3O
Molecular Weight: 237.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOCc1cn(-c2ccc(Cl)cc2)nn1
Standard InChI: InChI=1S/C11H12ClN3O/c1-2-16-8-10-7-15(14-13-10)11-5-3-9(12)4-6-11/h3-7H,2,8H2,1H3
Standard InChI Key: FJULFFCNBYKZJR-UHFFFAOYSA-N
Associated Targets(Human)
P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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UGT1A1 Tchem UDP-glucuronosyltransferase 1-1 (448 Activities)
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UGT1A3 Tbio UDP-glucuronosyltransferase 1-3 (217 Activities)
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UGT1A4 Tbio UDP-glucuronosyltransferase 1A4 (288 Activities)
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UGT1A6 Tbio UDP-glucuronosyltransferase 1-6 (221 Activities)
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UGT1A8 Tbio UDP-glucuronosyltransferase 1-8 (233 Activities)
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UGT1A9 Tbio UDP-glucuronosyltransferase 1-9 (343 Activities)
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UGT1A10 Tbio UDP-glucuronosyltransferase 1-10 (257 Activities)
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UGT2B7 Tchem UDP-glucuronosyltransferase 2B7 (787 Activities)
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UGT2B15 Tbio UDP-glucuronosyltransferase 2B15 (172 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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Peritoneal macrophage (1554 Activities)
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P2rx7 P2X purinoceptor 7 (169 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: 237.69 | Molecular Weight (Monoisotopic): 237.0669 | AlogP: 2.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -2.35 |
References
| 1. 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(1):