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ID: ALA5268000
Max Phase: Preclinical
Molecular Formula: C22H25N3O7S
Molecular Weight: 475.52
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
Standard InChI: InChI=1S/C22H25N3O7S/c1-2-11-31-15-3-6-21-17(12-15)20(26)14-22(32-21)7-9-24(10-8-22)18-5-4-16(33(23,29)30)13-19(18)25(27)28/h3-6,12-13H,2,7-11,14H2,1H3,(H2,23,29,30)
Standard InChI Key: JHHSEVNLVXISKA-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: 475.52 | Molecular Weight (Monoisotopic): 475.1413 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 142.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.23 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -1.19 |
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):