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ID: ALA5279810
Max Phase: Preclinical
Molecular Formula: C21H23N3O8S
Molecular Weight: 477.50
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)c1ccc(N2CCC3(CC2)CC(=O)c2cc(OCCO)ccc2O3)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C21H23N3O8S/c22-33(29,30)15-2-3-17(18(12-15)24(27)28)23-7-5-21(6-8-23)13-19(26)16-11-14(31-10-9-25)1-4-20(16)32-21/h1-4,11-12,25H,5-10,13H2,(H2,22,29,30)
Standard InChI Key: LUGSQNZOCSCMMA-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: 477.50 | Molecular Weight (Monoisotopic): 477.1206 | AlogP: 1.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 162.30 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.00 |
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):