ID: ALA3681970
Chembl Id: CHEMBL3681970
PubChem CID: 71243817
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O3
Molecular Weight: 431.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCNC(=O)c1ccc(C(CC(F)(F)F)Nc2cnc3ccccc3c2)cc1
Standard InChI: InChI=1S/C22H20F3N3O3/c23-22(24,25)12-19(28-17-11-16-3-1-2-4-18(16)27-13-17)14-5-7-15(8-6-14)21(31)26-10-9-20(29)30/h1-8,11,13,19,28H,9-10,12H2,(H,26,31)(H,29,30)
Standard InChI Key: PFCUKTWRSRXTPS-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: 431.41 | Molecular Weight (Monoisotopic): 431.1457 | AlogP: 4.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.32 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.80 | CX Basic pKa: 4.55 | CX LogP: 2.38 | CX LogD: -0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.07 |
| 1. (2015) Quinolinyl glucagon receptor modulators, |
Source(1):
