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ID: ALA2297189
Max Phase: Preclinical
Molecular Formula: C18H13ClN6O2
Molecular Weight: 380.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(=O)c(/C=C/c2ccco2)n[nH]1
Standard InChI: InChI=1S/C18H13ClN6O2/c19-12-5-3-11(4-6-12)15-10-16(20)25(24-15)18-21-17(26)14(22-23-18)8-7-13-2-1-9-27-13/h1-10H,20H2,(H,21,23,26)/b8-7+
Standard InChI Key: PJEJGBLYEARDOH-BQYQJAHWSA-N
Associated Targets(Human)
RXF 393 41971 Activities
UO-31 46270 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
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Mechanisms of Action
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Properties
| Molecular Weight: 380.80 | Molecular Weight (Monoisotopic): 380.0789 | AlogP: 3.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.62 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.69 | CX Basic pKa: 2.51 | CX LogP: 2.82 | CX LogD: 1.83 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -1.50 |
References
| 1. Ashour HM, El-Wakil MH, Khalil MA, Ismail KA, Labouta IM. (2013) Synthesis of some (E)-6-[2-(furan-2-yl)ethenyl]-1,2,4-triazin-5-ones and their biological evaluation as antitumor agents, 22 (4): [10.1007/s00044-012-0192-x] |
Source
Source(1):