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ID: ALA3628131
Max Phase: Preclinical
Molecular Formula: C25H24O6
Molecular Weight: 420.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(OCCc2ccc(O)cc2)cc1
Standard InChI: InChI=1S/C25H24O6/c26-21-7-1-18(2-8-21)13-15-30-22-9-3-19(4-10-22)14-16-31-25(29)12-6-20-5-11-23(27)24(28)17-20/h1-12,17,26-28H,13-16H2/b12-6+
Standard InChI Key: NMSYSZHLZBCYSN-WUXMJOGZSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 420.46 | Molecular Weight (Monoisotopic): 420.1573 | AlogP: 4.22 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.17 | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 5.47 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: 0.45 |
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):