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ID: ALA82522
Max Phase: Preclinical
Molecular Formula: C15H14N4O3
Molecular Weight: 298.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nnc3ccncc3n2)cc(OC)c1OC
Standard InChI: InChI=1S/C15H14N4O3/c1-20-12-6-9(7-13(21-2)14(12)22-3)15-17-11-8-16-5-4-10(11)18-19-15/h4-8H,1-3H3
Standard InChI Key: GPCPKLSYPBVKCN-UHFFFAOYSA-N
Associated Targets(non-human)
Candida albicans (78123 Activities)
Candida tropicalis (8381 Activities)
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Kluyveromyces marxianus (909 Activities)
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Diutina rugosa (288 Activities)
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Aspergillus niger (16508 Activities)
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Mucor fragilis (36 Activities)
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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 |
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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: 298.30 | Molecular Weight (Monoisotopic): 298.1066 | AlogP: 2.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.07 | CX LogP: 1.22 | CX LogD: 1.22 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.59 |
References
| 1. Reich MF, Fabio PF, Lee VJ, Kuck NA, Testa RT.. (1989) Pyrido[3,4-e]-1,2,4-triazines and related heterocycles as potential antifungal agents., 32 (11): [PMID:2810336] [10.1021/jm00131a010] |
Source
Source(1):