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(3,5-Dimethyl-1H-pyrazol-1-yl)(m-tolyl)methanone
ID: ALA4286443
Chembl Id: CHEMBL4286443
PubChem CID: 910374
Max Phase: Preclinical
Molecular Formula: C13H14N2O
Molecular Weight: 214.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1cccc(C(=O)n2nc(C)cc2C)c1
Standard InChI: InChI=1S/C13H14N2O/c1-9-5-4-6-12(7-9)13(16)15-11(3)8-10(2)14-15/h4-8H,1-3H3
Standard InChI Key: JHMXMEFWWLGQOR-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 214.27 | Molecular Weight (Monoisotopic): 214.1106 | AlogP: 2.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 34.89 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.58 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: -2.20 |
References
| 1. Channar PA, Afzal S, Ejaz SA, Saeed A, Larik FA, Mahesar PA, Lecka J, Sévigny J, Erben MF, Iqbal J.. (2018) Exploration of carboxy pyrazole derivatives: Synthesis, alkaline phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile., 156 [PMID:30015078] [10.1016/j.ejmech.2018.07.002] |
