ID: ALA1288560
Chembl Id: CHEMBL1288560
PubChem CID: 52940758
Max Phase: Preclinical
Molecular Formula: C14H14O4
Molecular Weight: 246.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1cc2oc(=O)ccc2cc1C(C)=O
Standard InChI: InChI=1S/C14H14O4/c1-3-6-17-13-8-12-10(4-5-14(16)18-12)7-11(13)9(2)15/h4-5,7-8H,3,6H2,1-2H3
Standard InChI Key: VIKCPCBUFQJHPC-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 246.26 | Molecular Weight (Monoisotopic): 246.0892 | AlogP: 2.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.61 | Np Likeness Score: 0.03 |
| 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] |
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