ID: ALA84303
Chembl Id: CHEMBL84303
Cas Number: 51093-88-0
PubChem CID: 516638
Max Phase: Preclinical
Molecular Formula: C15H9N5
Molecular Weight: 259.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(c1)ncc1nc(-c3ccncc3)nnc12
Standard InChI: InChI=1S/C15H9N5/c1-2-4-12-11(3-1)14-13(9-17-12)18-15(20-19-14)10-5-7-16-8-6-10/h1-9H
Standard InChI Key: MQGGKZCZWVKCLN-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 259.27 | Molecular Weight (Monoisotopic): 259.0858 | AlogP: 2.64 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.85 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.49 | Np Likeness Score: -1.27 |
| 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] |
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