ID: ALA1222312
Chembl Id: CHEMBL1222312
PubChem CID: 9549267
Max Phase: Preclinical
Molecular Formula: C12H14O6
Molecular Weight: 254.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
Standard InChI: InChI=1S/C12H14O6/c13-9-8(6-17-12(16)10(9)14)18-11(15)7-4-2-1-3-5-7/h1-5,8-10,12-14,16H,6H2/t8-,9+,10-,12-/m1/s1
Standard InChI Key: VVTVNHCUWAOCBL-DTHBNOIPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 254.24 | Molecular Weight (Monoisotopic): 254.0790 | AlogP: -0.72 | #Rotatable Bonds: 2 |
| 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: 11.31 | CX Basic pKa: ┄ | CX LogP: 0.19 | CX LogD: 0.19 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: 1.47 |
| 1. Lairson LL, Watts AG, Wakarchuk WW, Withers SG.. (2006) Using substrate engineering to harness enzymatic promiscuity and expand biological catalysis., 2 (12): [PMID:17057723] [10.1038/nchembio828] |
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