ID: ALA3786954
Chembl Id: CHEMBL3786954
Cas Number: 1443337-51-6
PubChem CID: 89630328
Max Phase: Preclinical
Molecular Formula: C26H27Cl3N2O5
Molecular Weight: 553.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O)C(Cl)Cl
Standard InChI: InChI=1S/C26H27Cl3N2O5/c27-17-2-1-3-18-20(17)16(10-13-4-6-14(7-5-13)15-8-9-15)12-31(18)26-23(34)22(33)21(32)19(36-26)11-30-25(35)24(28)29/h1-7,12,15,19,21-24,26,32-34H,8-11H2,(H,30,35)/t19-,21-,22+,23-,26-/m1/s1
Standard InChI Key: ZBZZGGNFMMAPLM-XZWSAFPPSA-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: 553.87 | Molecular Weight (Monoisotopic): 552.0986 | AlogP: 3.66 | #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: 10.38 | CX Basic pKa: ┄ | CX LogP: 4.35 | CX LogD: 4.35 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.33 | Np Likeness Score: 0.26 |
| 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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