ID: ALA465606
Chembl Id: CHEMBL465606
PubChem CID: 10093198
Max Phase: Preclinical
Molecular Formula: C20H14O10
Molecular Weight: 414.32
Molecule Type: Small molecule
Associated Items:
Synonyms: kynapcin-24 | kynapcin-24|CHEMBL465606|CHEBI:216506|BDBM50269564|5,6,5'',6''-tetrahydroxy[3,3'']bibenzofuranyl-2,2''-dicarboxylic acid dimethyl ester|methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzofuran-3-yl)-5,6-dihydroxy-1-benzofuran-2-carboxylate|methyl 3-(5,6-dihydroxy-2-methoxycarbonyl-1-benzouran-3-yl)-5,6-dihydroxy-1-benzouran-2-carboxylate
Canonical SMILES: COC(=O)c1oc2cc(O)c(O)cc2c1-c1c(C(=O)OC)oc2cc(O)c(O)cc12
Standard InChI: InChI=1S/C20H14O10/c1-27-19(25)17-15(7-3-9(21)11(23)5-13(7)29-17)16-8-4-10(22)12(24)6-14(8)30-18(16)20(26)28-2/h3-6,21-24H,1-2H3
Standard InChI Key: IVZFDKACPFMQDJ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 414.32 | Molecular Weight (Monoisotopic): 414.0587 | AlogP: 3.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 159.80 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.00 | CX Basic pKa: ┄ | CX LogP: 2.57 | CX LogD: 2.47 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.29 | Np Likeness Score: 0.40 |
| 1. Song KS, Raskin I.. (2002) A prolyl endopeptidase-inhibiting benzofuran dimer from Polyozellus multiflex., 65 (1): [PMID:11809072] [10.1021/np010194b] |
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