ID: ALA82582
Chembl Id: CHEMBL82582
Cas Number: 121845-55-4
PubChem CID: 516604
Max Phase: Preclinical
Molecular Formula: C12H7FN4
Molecular Weight: 226.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(-c2nnc3ccncc3n2)cc1
Standard InChI: InChI=1S/C12H7FN4/c13-9-3-1-8(2-4-9)12-15-11-7-14-6-5-10(11)16-17-12/h1-7H
Standard InChI Key: MTOKXMIUBZRWQT-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: 226.21 | Molecular Weight (Monoisotopic): 226.0655 | AlogP: 2.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.56 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.07 | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.64 | Np Likeness Score: -1.64 |
| 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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