ID: ALA1222311
Chembl Id: CHEMBL1222311
PubChem CID: 9549266
Max Phase: Preclinical
Molecular Formula: C13H16O7
Molecular Weight: 284.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)c1ccccc1
Standard InChI: InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2/t8-,9-,10+,11+,13-/m1/s1
Standard InChI Key: MRDRXKCKIMVUHN-CFDXXZMTSA-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: 284.26 | Molecular Weight (Monoisotopic): 284.0896 | AlogP: -1.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 116.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.30 | CX Basic pKa: ┄ | CX LogP: -0.44 | CX LogD: -0.44 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.51 | Np Likeness Score: 1.37 |
| 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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