ID: ALA3681968
Chembl Id: CHEMBL3681968
PubChem CID: 71239342
Max Phase: Preclinical
Molecular Formula: C26H28FN3O3
Molecular Weight: 449.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)CC(C(Nc2cnc3ccc(F)cc3c2)c2ccc(C(=O)NCCC(=O)O)cc2)C1
Standard InChI: InChI=1S/C26H28FN3O3/c1-26(2)13-19(14-26)24(30-21-12-18-11-20(27)7-8-22(18)29-15-21)16-3-5-17(6-4-16)25(33)28-10-9-23(31)32/h3-8,11-12,15,19,24,30H,9-10,13-14H2,1-2H3,(H,28,33)(H,31,32)
Standard InChI Key: MNPUWRWCAJUYKB-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: 449.53 | Molecular Weight (Monoisotopic): 449.2115 | AlogP: 5.17 | #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: 4.09 | CX Basic pKa: 3.43 | CX LogP: 3.65 | CX LogD: 0.93 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -0.98 |
| 1. (2015) Quinolinyl glucagon receptor modulators, |
Source(1):
