ID: ALA3786441
Chembl Id: CHEMBL3786441
Cas Number: 1443337-75-4
PubChem CID: 89630327
Max Phase: Preclinical
Molecular Formula: C28H33ClN2O5
Molecular Weight: 513.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(=O)NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C28H33ClN2O5/c1-15(2)27(35)30-13-22-24(32)25(33)26(34)28(36-22)31-14-19(23-20(29)4-3-5-21(23)31)12-16-6-8-17(9-7-16)18-10-11-18/h3-9,14-15,18,22,24-26,28,32-34H,10-13H2,1-2H3,(H,30,35)/t22-,24-,25+,26-,28-/m1/s1
Standard InChI Key: UQQWOCFMLFYZEV-HOZVGSINSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 513.03 | Molecular Weight (Monoisotopic): 512.2078 | AlogP: 3.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 103.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.37 | CX Basic pKa: ┄ | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: 0.14 |
| 1. Chu KF, Yao CH, Song JS, Chen CT, Yeh TK, Hsieh TC, Huang CY, Wang MH, Wu SH, Chang WE, Chao YS, Lee JC.. (2016) N-Indolylglycosides bearing modifications at the glucose C6-position as sodium-dependent glucose co-transporter 2 inhibitors., 24 (10): [PMID:27075813] [10.1016/j.bmc.2016.03.058] |
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