ID: ALA1234300
Chembl Id: CHEMBL1234300
Cas Number: 700870-56-0
PubChem CID: 11779786
Max Phase: Preclinical
Molecular Formula: C16H16O6
Molecular Weight: 304.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1c(C)cc(Oc2cc(C)cc(O)c2O)cc1O
Standard InChI: InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3
Standard InChI Key: BLXSEOJIXHWXQJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 304.30 | Molecular Weight (Monoisotopic): 304.0947 | AlogP: 3.00 | #Rotatable Bonds: 3 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.79 | CX Basic pKa: ┄ | CX LogP: 4.24 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.60 | Np Likeness Score: 0.76 |
| 1. Perez C, Barkley-Levenson AM, Dick BL, Glatt PF, Martinez Y, Siegel D, Momper JD, Palmer AA, Cohen SM.. (2019) Metal-Binding Pharmacophore Library Yields the Discovery of a Glyoxalase 1 Inhibitor., 62 (3): [PMID:30628789] [10.1021/acs.jmedchem.8b01868] |
| 2. Jin T, Zhao L, Wang HP, Huang ML, Yue Y, Lu C, Zheng ZB.. (2020) Recent advances in the discovery and development of glyoxalase I inhibitors., 28 (4): [PMID:31879183] [10.1016/j.bmc.2019.115243] |
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