ID: ALA1276040
Chembl Id: CHEMBL1276040
PubChem CID: 16720859
Max Phase: Preclinical
Molecular Formula: C16H13N3O
Molecular Weight: 263.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Cn1cc(-c2ccccc2)nn1)c1ccccc1
Standard InChI: InChI=1S/C16H13N3O/c20-16(14-9-5-2-6-10-14)12-19-11-15(17-18-19)13-7-3-1-4-8-13/h1-11H,12H2
Standard InChI Key: VCNVMISVNZEGJQ-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: 263.30 | Molecular Weight (Monoisotopic): 263.1059 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.49 |
| 1. Vantikommu J, Palle S, Reddy PS, Ramanatham V, Khagga M, Pallapothula VR.. (2010) Synthesis and cytotoxicity evaluation of novel 1,4-disubstituted 1,2,3-triazoles via CuI catalysed 1,3-dipolar cycloaddition., 45 (11): [PMID:20833451] [10.1016/j.ejmech.2010.08.012] |
| 2. Kumar D, Reddy VB, Kumar A, Mandal D, Tiwari R, Parang K.. (2011) Click chemistry inspired one-pot synthesis of 1,4-disubstituted 1,2,3-triazoles and their Src kinase inhibitory activity., 21 (1): [PMID:21084189] [10.1016/j.bmcl.2010.10.121] |
| 3. Rivara M, Patel MK, Amori L, Zuliani V.. (2012) Inhibition of NaV1.6 sodium channel currents by a novel series of 1,4-disubstituted-triazole derivatives obtained via copper-catalyzed click chemistry., 22 (20): [PMID:22981330] [10.1016/j.bmcl.2012.08.067] |
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