ID: ALA3900525
Chembl Id: CHEMBL3900525
PubChem CID: 68015088
Max Phase: Preclinical
Molecular Formula: C22H24ClFO7
Molecular Weight: 454.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(Cc2cc(C34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1F
Standard InChI: InChI=1S/C22H24ClFO7/c1-2-29-17-6-3-12(8-16(17)24)7-13-9-14(4-5-15(13)23)22-20(28)18(26)19(27)21(10-25,31-22)11-30-22/h3-6,8-9,18-20,25-28H,2,7,10-11H2,1H3/t18-,19-,20+,21+,22?/m0/s1
Standard InChI Key: HYTPDMFFHVZBOR-ZEMVHIBLSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 454.88 | Molecular Weight (Monoisotopic): 454.1195 | AlogP: 1.50 | #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: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: 0.45 |
| 1. (2013) C-aryl glucoside derivatives, preparation process and pharmaceutical use thereof, |
Source(1):
