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ID: ALA5266517
Max Phase: Preclinical
Molecular Formula: C16H16N6O2
Molecular Weight: 324.34
Associated Items:
Representations
Canonical SMILES: CCOc1cc(C)nc2c(C#N)c(Nc3cc(OC)ccn3)nn12
Standard InChI: InChI=1S/C16H16N6O2/c1-4-24-14-7-10(2)19-16-12(9-17)15(21-22(14)16)20-13-8-11(23-3)5-6-18-13/h5-8H,4H2,1-3H3,(H,18,20,21)
Standard InChI Key: KYOSHYZHJHZGQB-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase A2 group IIA 1079 Activities
Associated Targets(non-human)
Cyclooxygenase-1 5266 Activities
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Cyclooxygenase-2 1953 Activities
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Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 324.34 | Molecular Weight (Monoisotopic): 324.1335 | AlogP: 2.46 | #Rotatable Bonds: 5 |
| Polar Surface Area: 97.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: 4.71 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -1.50 |
References
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
Source
Source(1):