ID: ALA1290111
Chembl Id: CHEMBL1290111
Cas Number: 65535-49-1
PubChem CID: 14101447
Max Phase: Preclinical
Molecular Formula: C18H14O4
Molecular Weight: 294.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1c(OCc2ccccc2)ccc2ccc(=O)oc12
Standard InChI: InChI=1S/C18H14O4/c1-12(19)17-15(21-11-13-5-3-2-4-6-13)9-7-14-8-10-16(20)22-18(14)17/h2-10H,11H2,1H3
Standard InChI Key: QMLSJCDSHGYBMT-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: 294.31 | Molecular Weight (Monoisotopic): 294.0892 | AlogP: 3.57 | #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: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: 0.27 |
| 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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