ID: ALA3689512
Chembl Id: CHEMBL3689512
PubChem CID: 74982896
Max Phase: Preclinical
Molecular Formula: C22H22ClF3O7
Molecular Weight: 490.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@]12COC(c3ccc(Cl)c(Cc4ccc(OCC(F)(F)F)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
Standard InChI: InChI=1S/C22H22ClF3O7/c23-16-6-3-14(22-19(30)17(28)18(29)20(9-27,33-22)10-32-22)8-13(16)7-12-1-4-15(5-2-12)31-11-21(24,25)26/h1-6,8,17-19,27-30H,7,9-11H2/t17-,18-,19+,20+,22?/m0/s1
Standard InChI Key: CFAHXDCMZVZTKY-QBSQKGQOSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 490.86 | Molecular Weight (Monoisotopic): 490.1006 | AlogP: 1.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.98 | CX Basic pKa: ┄ | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: 0.46 |
| 1. (2013) C-aryl glucoside derivatives, preparation process and pharmaceutical use thereof, |
Source(1):
