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ID: ALA3261393
Max Phase: Preclinical
Molecular Formula: C16H21N7O3S
Molecular Weight: 391.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(S(=O)(=O)NCCN)cc1-c1nnc2c(n1)c(C)nn2C
Standard InChI: InChI=1S/C16H21N7O3S/c1-4-26-13-6-5-11(27(24,25)18-8-7-17)9-12(13)15-19-14-10(2)22-23(3)16(14)21-20-15/h5-6,9,18H,4,7-8,17H2,1-3H3
Standard InChI Key: JJYNPGHQGVEEBW-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
MDA-MB-231 (73002 Activities)
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K562 (73714 Activities)
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CCNE1 Tchem Cyclin-dependent kinase 2/cyclin E1 (1877 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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CA1 Tclin Carbonic anhydrase I (13240 Activities)
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CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA12 Tclin Carbonic anhydrase XII (6231 Activities)
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TYR Tclin Tyrosinase (717 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
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Properties
| Molecular Weight: 391.46 | Molecular Weight (Monoisotopic): 391.1427 | AlogP: 0.37 | #Rotatable Bonds: 7 |
| Polar Surface Area: 137.91 | Molecular Species: BASE | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.24 | CX Basic pKa: 9.10 | CX LogP: -0.34 | CX LogD: -1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.91 |
References
| 1. Mojzych M, Bielawska A, Bielawski K, Ceruso M, Supuran CT.. (2014) Pyrazolo[4,3-e][1,2,4]triazine sulfonamides as carbonic anhydrase inhibitors with antitumor activity., 22 (9): [PMID:24713308] [10.1016/j.bmc.2014.03.029] |
| 2. Mojzych M, Dolashki A, Voelter W.. (2014) Synthesis of pyrazolo[4,3-e][1,2,4]triazine sulfonamides, novel Sildenafil analogs with tyrosinase inhibitory activity., 22 (23): [PMID:25456386] [10.1016/j.bmc.2014.10.009] |
| 3. Mojzych M, Karczmarzyk Z, Wysocki W, Ceruso M, Supuran CT, Kryštof V, Urbańczyk-Lipkowska Z, Kalicki P.. (2015) New approaches to the synthesis of sildenafil analogues and their enzyme inhibitory activity., 23 (7): [PMID:25757603] [10.1016/j.bmc.2015.02.026] |
| 4. Alizadeh SR, Ebrahimzadeh MA.. (2021) Pyrazolotriazines: Biological activities, synthetic strategies and recent developments., 223 [PMID:34147747] [10.1016/j.ejmech.2021.113537] |
Source
Source(1):