ID: ALA3891511
Chembl Id: CHEMBL3891511
PubChem CID: 56832787
Max Phase: Preclinical
Molecular Formula: C21H21ClF2O7
Molecular Weight: 458.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cc2cc([C@@]34OC[C@@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)c(F)c1F
Standard InChI: InChI=1S/C21H21ClF2O7/c1-29-14-5-2-10(15(23)16(14)24)6-11-7-12(3-4-13(11)22)21-19(28)17(26)18(27)20(8-25,31-21)9-30-21/h2-5,7,17-19,25-28H,6,8-9H2,1H3/t17-,18-,19+,20+,21+/m0/s1
Standard InChI Key: ULTLQRPKEDOYSJ-WRTQPQOASA-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: 458.84 | Molecular Weight (Monoisotopic): 458.0944 | AlogP: 1.24 | #Rotatable Bonds: 5 |
| 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: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.53 | Np Likeness Score: 0.88 |
| 1. (2013) C-aryl glucoside derivatives, preparation process and pharmaceutical use thereof, |
Source(1):
