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ID: ALA5279517
Max Phase: Preclinical
Molecular Formula: C22H18FN3O3S
Molecular Weight: 423.47
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N2N=C(c3ccc(F)cc3)CC2c2ccccc2)cc1
Standard InChI: InChI=1S/C22H18FN3O3S/c23-18-10-6-15(7-11-18)20-14-21(16-4-2-1-3-5-16)26(25-20)22(27)17-8-12-19(13-9-17)30(24,28)29/h1-13,21H,14H2,(H2,24,28,29)
Standard InChI Key: ZZKBTLUZRLLDBE-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase XII 6231 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 423.47 | Molecular Weight (Monoisotopic): 423.1053 | AlogP: 3.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.83 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.88 | CX Basic pKa: 0.38 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.66 |
References
| 1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V.. (2020) Recent advancements in the development of bioactive pyrazoline derivatives., 205 [PMID:32795767] [10.1016/j.ejmech.2020.112666] |
Source
Source(1):