ID: ALA3703785
Chembl Id: CHEMBL3703785
PubChem CID: 71078475
Max Phase: Preclinical
Molecular Formula: C23H27BrO6
Molecular Weight: 479.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Br)CCC3)cc1
Standard InChI: InChI=1S/C23H27BrO6/c1-29-14-7-5-12(6-8-14)9-13-10-17(15-3-2-4-16(15)19(13)24)23-22(28)21(27)20(26)18(11-25)30-23/h5-8,10,18,20-23,25-28H,2-4,9,11H2,1H3/t18-,20-,21+,22-,23+/m1/s1
Standard InChI Key: YYWOPQSTGZVGOE-IFPLKCGESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 479.37 | Molecular Weight (Monoisotopic): 478.0991 | AlogP: 2.05 | #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: 2.93 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: 1.24 |
| 1. (2016) Method for dual inhibition of SGLT1 and SGLT2 using diphenylmethane derivatives, |
| 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] |
Source(2):
