ID: ALA3716247
Chembl Id: CHEMBL3716247
PubChem CID: 67973622
Max Phase: Preclinical
Molecular Formula: C24H28N2O5S
Molecular Weight: 456.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)cc4)ncc3o2)CC1
Standard InChI: InChI=1S/C24H28N2O5S/c1-24(2,3)31-23(27)26-11-9-17(10-12-26)21-14-18-13-20(25-15-22(18)30-21)16-5-7-19(8-6-16)32(4,28)29/h5-8,13-15,17H,9-12H2,1-4H3
Standard InChI Key: UEZBTFQGYCNVEB-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: 456.56 | Molecular Weight (Monoisotopic): 456.1719 | AlogP: 5.01 | #Rotatable Bonds: 3 |
| 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: 3.23 | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -1.02 |
| 1. (2015) Furo [2,3-c]pyridines actives on gpr 119, |
Source(1):
