ID: ALA3786809
Chembl Id: CHEMBL3786809
Cas Number: 1443334-17-5
PubChem CID: 89634110
Max Phase: Preclinical
Molecular Formula: C32H33ClN2O5S
Molecular Weight: 593.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CSc1ccccc1)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/C32H33ClN2O5S/c33-24-7-4-8-25-28(24)22(15-19-9-11-20(12-10-19)21-13-14-21)17-35(25)32-31(39)30(38)29(37)26(40-32)16-34-27(36)18-41-23-5-2-1-3-6-23/h1-12,17,21,26,29-32,37-39H,13-16,18H2,(H,34,36)/t26-,29-,30+,31-,32-/m1/s1
Standard InChI Key: CIAWWULJJWYJRF-GEBXWWPGSA-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: 593.15 | Molecular Weight (Monoisotopic): 592.1799 | AlogP: 4.65 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.95 | Molecular Species: NEUTRAL | HBA: 7 | 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: 5.06 | CX LogD: 5.06 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.21 | Np Likeness Score: -0.31 |
| 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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