ID: ALA3715068
Chembl Id: CHEMBL3715068
PubChem CID: 71736416
Max Phase: Preclinical
Molecular Formula: C26H31N3O4
Molecular Weight: 449.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNC(=O)c1ccc(-c2cc3cc(C4CCN(C(=O)OC(C)(C)C)CC4)oc3cn2)cc1
Standard InChI: InChI=1S/C26H31N3O4/c1-5-27-24(30)19-8-6-17(7-9-19)21-14-20-15-22(32-23(20)16-28-21)18-10-12-29(13-11-18)25(31)33-26(2,3)4/h6-9,14-16,18H,5,10-13H2,1-4H3,(H,27,30)
Standard InChI Key: WHGLBECOICTDAO-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: 449.55 | Molecular Weight (Monoisotopic): 449.2315 | AlogP: 5.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 84.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.30 | CX LogP: 3.61 | CX LogD: 3.61 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -0.99 |
| 1. (2015) Furo [2,3-c]pyridines actives on gpr 119, |
Source(1):
