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ID: ALA314393
Max Phase: Preclinical
Molecular Formula: C13H16N6
Molecular Weight: 256.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(/C=C/c2nnc3ccncc3n2)CC1
Standard InChI: InChI=1S/C13H16N6/c1-18-6-8-19(9-7-18)5-3-13-15-12-10-14-4-2-11(12)16-17-13/h2-5,10H,6-9H2,1H3/b5-3+
Standard InChI Key: RKMAHBJNPIMIIF-HWKANZROSA-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: 256.31 | Molecular Weight (Monoisotopic): 256.1436 | AlogP: 0.64 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.71 | CX LogP: 0.27 | CX LogD: -0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: -0.96 |
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):