ID: ALA3717883
Chembl Id: CHEMBL3717883
PubChem CID: 71736573
Max Phase: Preclinical
Molecular Formula: C25H30N2O5S
Molecular Weight: 470.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(CS(C)(=O)=O)cc4)ncc3o2)CC1
Standard InChI: InChI=1S/C25H30N2O5S/c1-25(2,3)32-24(28)27-11-9-19(10-12-27)22-14-20-13-21(26-15-23(20)31-22)18-7-5-17(6-8-18)16-33(4,29)30/h5-8,13-15,19H,9-12,16H2,1-4H3
Standard InChI Key: MUEMTLSRDHTLIU-UHFFFAOYSA-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: 470.59 | Molecular Weight (Monoisotopic): 470.1875 | AlogP: 5.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.43 | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -0.99 |
| 1. (2015) Furo [2,3-c]pyridines actives on gpr 119, |
Source(1):
