ID: ALA3716518
Chembl Id: CHEMBL3716518
PubChem CID: 71736412
Max Phase: Preclinical
Molecular Formula: C24H27FN2O5S
Molecular Weight: 474.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4ccc(S(C)(=O)=O)c(F)c4)ncc3o2)CC1
Standard InChI: InChI=1S/C24H27FN2O5S/c1-24(2,3)32-23(28)27-9-7-15(8-10-27)20-13-17-12-19(26-14-21(17)31-20)16-5-6-22(18(25)11-16)33(4,29)30/h5-6,11-15H,7-10H2,1-4H3
Standard InChI Key: JUXNAHLDPNSOMT-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: 474.55 | Molecular Weight (Monoisotopic): 474.1625 | AlogP: 5.15 | #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: 2.32 | CX LogP: 3.16 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.23 |
| 1. (2015) Furo [2,3-c]pyridines actives on gpr 119, |
Source(1):
