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ID: ALA5280008
Max Phase: Preclinical
Molecular Formula: C19H18BrN3O6S
Molecular Weight: 496.34
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2ccc(Br)cc2O3)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C19H18BrN3O6S/c20-12-1-3-14-17(24)11-19(29-18(14)9-12)5-7-22(8-6-19)15-4-2-13(30(21,27)28)10-16(15)23(25)26/h1-4,9-10H,5-8,11H2,(H2,21,27,28)
Standard InChI Key: LZYIJZSCAFQEKR-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase I 13240 Activities
Carbonic anhydrase II 17698 Activities
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Carbonic anhydrase VII 2318 Activities
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Carbonic anhydrase IX 8255 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: 496.34 | Molecular Weight (Monoisotopic): 495.0100 | AlogP: 3.01 | #Rotatable Bonds: 3 |
| Polar Surface Area: 132.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.20 |
References
| 1. Ghatpande NG, Jadhav JS, Kaproormath RV, Soliman ME, Shaikh MM.. (2020) A brief overview on recent advances in spiro[chromane-2,4'-piperidine]-4(3H)-one-functionalized compounds in medicinal chemistry research., 28 (23.0): [PMID:33069128] [10.1016/j.bmc.2020.115813] |
Source
Source(1):