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ID: ALA5274868
Max Phase: Preclinical
Molecular Formula: C15H12N8OS
Molecular Weight: 352.38
Associated Items:
Representations
Canonical SMILES: COc1ccnc(Nc2nn3c(SC)c(C#N)c(N)nc3c2C#N)c1
Standard InChI: InChI=1S/C15H12N8OS/c1-24-8-3-4-19-11(5-8)20-13-10(7-17)14-21-12(18)9(6-16)15(25-2)23(14)22-13/h3-5H,1-2H3,(H2,18,21)(H,19,20,22)
Standard InChI Key: RMSJQJOHBDAMEL-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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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: 352.38 | Molecular Weight (Monoisotopic): 352.0855 | AlogP: 1.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 137.94 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.70 | CX Basic pKa: 4.72 | CX LogP: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.53 | Np Likeness Score: -1.16 |
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):