ID: ALA3681966
Chembl Id: CHEMBL3681966
PubChem CID: 71239537
Max Phase: Preclinical
Molecular Formula: C27H30FN3O3
Molecular Weight: 463.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2ccc(F)cc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1
Standard InChI: InChI=1S/C27H30FN3O3/c1-16-12-19-8-9-21(28)13-22(19)30-25(16)31-24(20-14-27(2,3)15-20)17-4-6-18(7-5-17)26(34)29-11-10-23(32)33/h4-9,12-13,20,24H,10-11,14-15H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)
Standard InChI Key: JUHFUDUJOVACHK-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: 463.55 | Molecular Weight (Monoisotopic): 463.2271 | AlogP: 5.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.32 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 5.73 | CX LogP: 3.53 | CX LogD: 2.13 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -0.81 |
| 1. (2015) Quinolinyl glucagon receptor modulators, |
Source(1):
