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ID: ALA5265873
Max Phase: Preclinical
Molecular Formula: C21H23N3O7S
Molecular Weight: 461.50
Associated Items:
Representations
Canonical SMILES: CCOc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
Standard InChI: InChI=1S/C21H23N3O7S/c1-2-30-14-3-5-16-19(25)13-21(31-20(16)11-14)7-9-23(10-8-21)17-6-4-15(32(22,28)29)12-18(17)24(26)27/h3-6,11-12H,2,7-10,13H2,1H3,(H2,22,28,29)
Standard InChI Key: ZZZIMIPHNKMIDC-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: 461.50 | Molecular Weight (Monoisotopic): 461.1257 | AlogP: 2.65 | #Rotatable Bonds: 5 |
| 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: 1.90 | CX LogD: 1.90 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.26 |
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):