ID: ALA39670
Chembl Id: CHEMBL39670
Max Phase: Preclinical
Molecular Formula: C9H12O6
Molecular Weight: 216.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)OC[C@@H]([C@H]2OC(O)=C(O)C2=O)O1
Standard InChI: InChI=1S/C9H12O6/c1-9(2)13-3-4(15-9)7-5(10)6(11)8(12)14-7/h4,7,11-12H,3H2,1-2H3/t4-,7+/m0/s1
Standard InChI Key: KLQRPFQLSOJOQI-MHTLYPKNSA-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: 216.19 | Molecular Weight (Monoisotopic): 216.0634 | AlogP: 0.39 | #Rotatable Bonds: 1 |
| Polar Surface Area: 85.22 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.08 | CX Basic pKa: ┄ | CX LogP: 0.44 | CX LogD: -1.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.66 | Np Likeness Score: 1.47 |
| 1. Gerrard JA, Prince MJ, Abell AD.. (2000) Kinetic characterisation of ene-diol-based inhibitors of alpha-amylase., 10 (14): [PMID:10915054] [10.1016/s0960-894x(00)00288-2] |
Source(1):
