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ID: ALA1836526
Max Phase: Preclinical
Molecular Formula: C11H8Cl2N4O2
Molecular Weight: 299.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccccc1Nc1nc(Cl)nc(Cl)n1
Standard InChI: InChI=1S/C11H8Cl2N4O2/c1-19-8(18)6-4-2-3-5-7(6)14-11-16-9(12)15-10(13)17-11/h2-5H,1H3,(H,14,15,16,17)
Standard InChI Key: CIIPLKAVIWUCEI-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin H 179 Activities
Cathepsin B 3822 Activities
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Cathepsin L 3852 Activities
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DNA topoisomerase II alpha 6317 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: 299.12 | Molecular Weight (Monoisotopic): 298.0024 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.62 | CX Basic pKa: | CX LogP: 5.10 | CX LogD: 5.09 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.88 | Np Likeness Score: -1.04 |
References
| 1. Sosič I, Mirković B, Turk S, Štefaneb B, Kos J, Gobec S.. (2011) Discovery and kinetic evaluation of 6-substituted 4-benzylthio-1,3,5-triazin-2(1H)-ones as inhibitors of cathepsin B., 46 (9): [PMID:21849222] [10.1016/j.ejmech.2011.08.005] |
| 2. Pogorelčnik B, Janežič M, Sosič I, Gobec S, Solmajer T, Perdih A.. (2015) 4,6-Substituted-1,3,5-triazin-2(1H)-ones as monocyclic catalytic inhibitors of human DNA topoisomerase IIα targeting the ATP binding site., 23 (15): [PMID:26183545] [10.1016/j.bmc.2015.06.049] |
Source
Source(1):