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ID: ALA5266446
Max Phase: Preclinical
Molecular Formula: C16H15N5OS
Molecular Weight: 325.40
Associated Items:
Representations
Canonical SMILES: CSc1nn2c(C)cc(=O)[nH]c2c1-c1nc2ccccc2n1C
Standard InChI: InChI=1S/C16H15N5OS/c1-9-8-12(22)18-15-13(16(23-3)19-21(9)15)14-17-10-6-4-5-7-11(10)20(14)2/h4-8H,1-3H3,(H,18,22)
Standard InChI Key: GQCUXELVFDKPLQ-UHFFFAOYSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Aspergillus flavus 8875 Activities
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Fusarium verticillioides 912 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: 325.40 | Molecular Weight (Monoisotopic): 325.0997 | AlogP: 2.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.98 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 4.03 | CX LogP: 2.98 | CX LogD: 2.98 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.44 |
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):