ID: ALA3966902
Chembl Id: CHEMBL3966902
PubChem CID: 74982897
Max Phase: Preclinical
Molecular Formula: C25H25FO6S
Molecular Weight: 472.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C23OC[C@@](CO)(O2)[C@@H](O)[C@H](O)[C@H]3O)cc1Cc1ccc(-c2ccc(F)cc2)s1
Standard InChI: InChI=1S/C25H25FO6S/c1-14-2-5-17(25-23(30)21(28)22(29)24(12-27,32-25)13-31-25)10-16(14)11-19-8-9-20(33-19)15-3-6-18(26)7-4-15/h2-10,21-23,27-30H,11-13H2,1H3/t21-,22-,23+,24+,25?/m0/s1
Standard InChI Key: GMWMRLJSWBOCQA-ILRLDQMXSA-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: 472.53 | Molecular Weight (Monoisotopic): 472.1356 | AlogP: 2.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.99 | CX Basic pKa: ┄ | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: 0.44 |
| 1. (2013) C-aryl glucoside derivatives, preparation process and pharmaceutical use thereof, |
Source(1):
