| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3628212
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)OCCc1cccc(O)c1
Standard InChI: InChI=1S/C17H16O4/c18-15-7-4-13(5-8-15)6-9-17(20)21-11-10-14-2-1-3-16(19)12-14/h1-9,12,18-19H,10-11H2/b9-6+
Standard InChI Key: OXEXRXXOYLBVDO-RMKNXTFCSA-N
Associated Targets(Human)
CA2 Tclin Carbonic anhydrase II (17698 Activities)
CA1 Tclin Carbonic anhydrase I (13240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA3 Tclin Carbonic anhydrase III (753 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA4 Tclin Carbonic anhydrase IV (2163 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA5A Tclin Carbonic anhydrase VA (1168 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA5B Tclin Carbonic anhydrase VB (957 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA6 Tclin Carbonic anhydrase VI (993 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA7 Tclin Carbonic anhydrase VII (2318 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA9 Tclin Carbonic anhydrase IX (8255 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA12 Tclin Carbonic anhydrase XII (6231 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CA14 Tclin Carbonic anhydrase XIV (1305 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Ca13 Carbonic anhydrase XIII (322 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
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: 9.13 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: 0.58 |
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):