ID: ALA3703800
Chembl Id: CHEMBL3703800
PubChem CID: 71076971
Max Phase: Preclinical
Molecular Formula: C23H27ClO6
Molecular Weight: 434.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1
Standard InChI: InChI=1S/C23H27ClO6/c1-2-12-3-5-13(6-4-12)9-14-10-16(15-7-8-29-22(15)18(14)24)23-21(28)20(27)19(26)17(11-25)30-23/h3-6,10,17,19-21,23,25-28H,2,7-9,11H2,1H3/t17-,19-,20+,21-,23+/m1/s1
Standard InChI Key: FTPYVQCNPFDMQI-SQKWCZRTSA-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 |
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| Molecular Weight: 434.92 | Molecular Weight (Monoisotopic): 434.1496 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.57 | CX Basic pKa: ┄ | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: 1.15 |
| 1. (2015) Diphenylmethane derivatives as SGLT2 inhibitors, |
| 2. Kong YK, Song KS, Jung ME, Kang M, Kim HJ, Kim MJ.. (2022) Discovery of GCC5694A: A potent and selective sodium glucose co-transporter 2 inhibitor for the treatment of type 2 diabetes., 56 [PMID:34813882] [10.1016/j.bmcl.2021.128466] |
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