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ID: ALA2440371
Max Phase: Preclinical
Molecular Formula: C20H23ClO6
Molecular Weight: 394.85
Molecule Type: Small molecule
Associated Items:
ID: ALA2440371
Max Phase: Preclinical
Molecular Formula: C20H23ClO6
Molecular Weight: 394.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cc2cc([C@@H]3O[C@H]([C@H](O)CO)[C@H](O)[C@H]3O)ccc2Cl)cc1
Standard InChI: InChI=1S/C20H23ClO6/c1-26-14-5-2-11(3-6-14)8-13-9-12(4-7-15(13)21)19-17(24)18(25)20(27-19)16(23)10-22/h2-7,9,16-20,22-25H,8,10H2,1H3/t16-,17-,18-,19+,20-/m1/s1
Standard InChI Key: SMITYZXSKRMWBO-LTFPLMDUSA-N
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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: 394.85 | Molecular Weight (Monoisotopic): 394.1183 | AlogP: 1.45 | #Rotatable Bonds: 6 |
Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.63 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.75 |
Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: 0.95 |
1. Lin TS, Liw YW, Song JS, Hsieh TC, Yeh HW, Hsu LC, Lin CJ, Wu SH, Liang PH.. (2013) Synthesis and biological evaluation of novel C-aryl d-glucofuranosides as sodium-dependent glucose co-transporter 2 inhibitors., 21 (21): [PMID:24071445] [10.1016/j.bmc.2013.08.067] |
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