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ID: ALA4796201
Max Phase: Preclinical
Molecular Formula: C14H15FN4O5S
Molecular Weight: 370.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(CCNC(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
Standard InChI: InChI=1S/C14H15FN4O5S/c15-11-7-19(14(22)18-13(11)21)8-12(20)17-6-5-9-1-3-10(4-2-9)25(16,23)24/h1-4,7H,5-6,8H2,(H,17,20)(H2,16,23,24)(H,18,21,22)
Standard InChI Key: VDJUNGDXRBYHHQ-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase XII 6231 Activities
Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase I 13240 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 370.36 | Molecular Weight (Monoisotopic): 370.0747 | AlogP: -1.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 144.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.12 | CX Basic pKa: | CX LogP: -0.92 | CX LogD: -0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -1.66 |
References
| 1. Petreni A,Bonardi A,Lomelino C,Osman SM,ALOthman ZA,Eldehna WM,El-Haggar R,McKenna R,Nocentini A,Supuran CT. (2020) Inclusion of a 5-fluorouracil moiety in nitrogenous bases derivatives as human carbonic anhydrase IX and XII inhibitors produced a targeted action against MDA-MB-231 and T47D breast cancer cells., 190 [PMID:32044580] [10.1016/j.ejmech.2020.112112] |
Source
Source(1):