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ID: ALA3628210
Max Phase: Preclinical
Molecular Formula: C18H18O5
Molecular Weight: 314.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)OCCc2cccc(O)c2)ccc1O
Standard InChI: InChI=1S/C18H18O5/c1-22-17-12-14(5-7-16(17)20)6-8-18(21)23-10-9-13-3-2-4-15(19)11-13/h2-8,11-12,19-20H,9-10H2,1H3/b8-6+
Standard InChI Key: QBAURLSDGDQXQA-SOFGYWHQSA-N
Associated Targets(Human)
CA3 Tclin Carbonic anhydrase III (753 Activities)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
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CA1 Tclin Carbonic anhydrase I (13240 Activities)
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CA4 Tclin Carbonic anhydrase IV (2163 Activities)
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CA5A Tclin Carbonic anhydrase VA (1168 Activities)
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CA5B Tclin Carbonic anhydrase VB (957 Activities)
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CA6 Tclin Carbonic anhydrase VI (993 Activities)
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CA7 Tclin Carbonic anhydrase VII (2318 Activities)
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CA9 Tclin Carbonic anhydrase IX (8255 Activities)
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CA12 Tclin Carbonic anhydrase XII (6231 Activities)
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CA14 Tclin Carbonic anhydrase XIV (1305 Activities)
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Associated Targets(non-human)
Ca13 Carbonic anhydrase XIII (322 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
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Properties
| Molecular Weight: 314.34 | Molecular Weight (Monoisotopic): 314.1154 | AlogP: 2.91 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.32 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: 0.71 |
References
| 1. Maresca A, Akyuz G, Osman SM, AlOthman Z, Supuran CT.. (2015) Inhibition of mammalian carbonic anhydrase isoforms I-XIV with a series of phenolic acid esters., 23 (22): [PMID:26498394] [10.1016/j.bmc.2015.10.014] |
Source
Source(1):