ID: ALA2093830
Chembl Id: CHEMBL2093830
Cas Number: 1002431-08-4
PubChem CID: 7588308
Max Phase: Preclinical
Molecular Formula: C21H25N5O2
Molecular Weight: 379.46
Molecule Type: Small molecule
Associated Items:
Synonyms: TDR82677 | 1002431-08-4|2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-4-propylpyrimidin-1(6H)-yl)-N-(p-tolyl)acetamide|2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-4-propyl-1,6-dihydropyrimidin-1-yl]-N-(4-methylphenyl)acetamide|CHEMBL2093830|TDR82677|AKOS024670984|F2697-0119|2-[2-(3,5-dimethylpyrazol-1-yl)-6-oxo-4-propylpyrimidin-1-yl]-N-(4-methylphenyl)acetamide
Canonical SMILES: CCCc1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c(-n2nc(C)cc2C)n1
Standard InChI: InChI=1S/C21H25N5O2/c1-5-6-18-12-20(28)25(21(23-18)26-16(4)11-15(3)24-26)13-19(27)22-17-9-7-14(2)8-10-17/h7-12H,5-6,13H2,1-4H3,(H,22,27)
Standard InChI Key: BDIGBIJQJHRBTJ-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: 379.46 | Molecular Weight (Monoisotopic): 379.2008 | AlogP: 2.95 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.81 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.19 | CX Basic pKa: 2.54 | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -2.35 |
| 1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening, [10.6019/CHEMBL2093137] |
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