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ID: ALA3613777
Max Phase: Preclinical
Molecular Formula: C16H16N2O5S
Molecular Weight: 348.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N2CCc3cc(O)c(O)cc3C2)cc1
Standard InChI: InChI=1S/C16H16N2O5S/c17-24(22,23)13-3-1-10(2-4-13)16(21)18-6-5-11-7-14(19)15(20)8-12(11)9-18/h1-4,7-8,19-20H,5-6,9H2,(H2,17,22,23)
Standard InChI Key: IPKFBGPSWRSLEJ-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase XIV 1305 Activities
Carbonic anhydrase IX 8255 Activities
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Carbonic anhydrase VII 2318 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: 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 348.38 | Molecular Weight (Monoisotopic): 348.0780 | AlogP: 0.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 120.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: | CX LogP: 1.03 | CX LogD: 1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.09 |
References
| 1. Buemi MR, De Luca L, Ferro S, Bruno E, Ceruso M, Supuran CT, Pospíšilová K, Brynda J, Řezáčová P, Gitto R.. (2015) Carbonic anhydrase inhibitors: Design, synthesis and structural characterization of new heteroaryl-N-carbonylbenzenesulfonamides targeting druggable human carbonic anhydrase isoforms., 102 [PMID:26276436] [10.1016/j.ejmech.2015.07.049] |
Source
Source(1):