ID: ALA3718966
Chembl Id: CHEMBL3718966
PubChem CID: 86694577
Max Phase: Preclinical
Molecular Formula: C20H23N3O4
Molecular Weight: 369.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(c2cc3cc(-c4cnco4)ncc3o2)CC1
Standard InChI: InChI=1S/C20H23N3O4/c1-20(2,3)27-19(24)23-6-4-13(5-7-23)16-9-14-8-15(18-10-21-12-25-18)22-11-17(14)26-16/h8-13H,4-7H2,1-3H3
Standard InChI Key: ZGVCXCXGAJMRNH-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: 369.42 | Molecular Weight (Monoisotopic): 369.1689 | AlogP: 4.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.06 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: -0.71 |
| 1. (2015) Furo [2,3-c]pyridines actives on gpr 119, |
Source(1):
