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ID: ALA1288535
Max Phase: Preclinical
Molecular Formula: C12H10O4
Molecular Weight: 218.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)c1cc2ccc(=O)oc2cc1O
Standard InChI: InChI=1S/C12H10O4/c1-2-9(13)8-5-7-3-4-12(15)16-11(7)6-10(8)14/h3-6,14H,2H2,1H3
Standard InChI Key: GJOCMGDMAGUOKE-UHFFFAOYSA-N
Associated Targets(Human)
Carbonic anhydrase IX 8255 Activities
Carbonic anhydrase I 13240 Activities
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Carbonic anhydrase II 17698 Activities
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Associated Targets(non-human)
Zn finger protein 22 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: 218.21 | Molecular Weight (Monoisotopic): 218.0579 | AlogP: 2.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.42 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.62 | Np Likeness Score: 0.62 |
References
| 1. Maresca A, Scozzafava A, Supuran CT.. (2010) 7,8-disubstituted- but not 6,7-disubstituted coumarins selectively inhibit the transmembrane, tumor-associated carbonic anhydrase isoforms IX and XII over the cytosolic ones I and II in the low nanomolar/subnanomolar range., 20 (24): [PMID:21067924] [10.1016/j.bmcl.2010.10.094] |
Source
Source(1):