ID: ALA567572
Chembl Id: CHEMBL567572
PubChem CID: 45485093
Max Phase: Preclinical
Molecular Formula: C21H23ClO7
Molecular Weight: 422.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(C(=O)c2cc([C@@H]3O[C@@H](OC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
Standard InChI: InChI=1S/C21H23ClO7/c1-3-28-13-7-4-11(5-8-13)16(23)14-10-12(6-9-15(14)22)20-18(25)17(24)19(26)21(27-2)29-20/h4-10,17-21,24-26H,3H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
Standard InChI Key: JDGRCNIETMIZNO-CRSSMBPESA-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: 422.86 | Molecular Weight (Monoisotopic): 422.1132 | AlogP: 2.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: 0.44 |
| 1. Goodwin NC, Mabon R, Harrison BA, Shadoan MK, Almstead ZY, Xie Y, Healy J, Buhring LM, DaCosta CM, Bardenhagen J, Mseeh F, Liu Q, Nouraldeen A, Wilson AG, Kimball SD, Powell DR, Rawlins DB.. (2009) Novel L-xylose derivatives as selective sodium-dependent glucose cotransporter 2 (SGLT2) inhibitors for the treatment of type 2 diabetes., 52 (20): [PMID:19785435] [10.1021/jm900951n] |
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