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ID: ALA3613782
Max Phase: Preclinical
Molecular Formula: C16H16N2O4S
Molecular Weight: 332.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(C(=O)N2CCCc3cc(O)ccc32)cc1
Standard InChI: InChI=1S/C16H16N2O4S/c17-23(21,22)14-6-3-11(4-7-14)16(20)18-9-1-2-12-10-13(19)5-8-15(12)18/h3-8,10,19H,1-2,9H2,(H2,17,21,22)
Standard InChI Key: BOAVHKBRXIXQKS-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: 332.38 | Molecular Weight (Monoisotopic): 332.0831 | AlogP: 1.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.22 | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -1.29 |
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):