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ID: ALA3628211
Max Phase: Preclinical
Molecular Formula: C17H16O4
Molecular Weight: 284.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)OCCc1ccc(O)cc1
Standard InChI: InChI=1S/C17H16O4/c18-15-6-1-13(2-7-15)5-10-17(20)21-12-11-14-3-8-16(19)9-4-14/h1-10,18-19H,11-12H2/b10-5+
Standard InChI Key: ZCFLGZLKECDZFW-BJMVGYQFSA-N
Associated Targets(Human)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
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CA3 Tclin Carbonic anhydrase III (753 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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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-468 (9477 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: 284.31 | Molecular Weight (Monoisotopic): 284.1049 | AlogP: 2.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.15 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: 0.47 |
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] |
| 2. Mohyeldin MM, Busnena BA, Akl MR, Dragoi AM, Cardelli JA, El Sayed KA.. (2016) Novel c-Met inhibitory olive secoiridoid semisynthetic analogs for the control of invasive breast cancer., 118 [PMID:27258622] [10.1016/j.ejmech.2016.04.043] |
Source
Source(1):