ID: ALA4164716
Chembl Id: CHEMBL4164716
PubChem CID: 145957823
Max Phase: Preclinical
Molecular Formula: C18H13N5O3
Molecular Weight: 347.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc3nnccn3c2-c2ccc([N+](=O)[O-])cc2)cc1
Standard InChI: InChI=1S/C18H13N5O3/c1-26-15-8-4-12(5-9-15)16-17(22-11-10-19-21-18(22)20-16)13-2-6-14(7-3-13)23(24)25/h2-11H,1H3
Standard InChI Key: ZXOSEVOALYOLES-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 347.33 | Molecular Weight (Monoisotopic): 347.1018 | AlogP: 3.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.39 |
| 1. Loubidi M, Jouha J, Tber Z, Khouili M, Suzenet F, Akssira M, Erdogan MA, Köse FA, Dagcı T, Armagan G, Saso L, Guillaumet G.. (2018) Efficient synthesis and first regioselective C-6 direct arylation of imidazo[2,1-c][1,2,4]triazine scaffold and their evaluation in H2O2-induced oxidative stress., 145 [PMID:29324335] [10.1016/j.ejmech.2017.12.081] |
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