ID: ALA3681959
Chembl Id: CHEMBL3681959
PubChem CID: 71239339
Max Phase: Preclinical
Molecular Formula: C25H29N3O3
Molecular Weight: 419.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2ccccc2nc1NC(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
Standard InChI: InChI=1S/C25H29N3O3/c1-16(2)14-22(28-24-17(3)15-20-6-4-5-7-21(20)27-24)18-8-10-19(11-9-18)25(31)26-13-12-23(29)30/h4-11,15-16,22H,12-14H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)
Standard InChI Key: BVJDGKQCWAYVEZ-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: 419.53 | Molecular Weight (Monoisotopic): 419.2209 | AlogP: 4.95 | #Rotatable Bonds: 9 |
| 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: 3.91 | CX Basic pKa: 6.27 | CX LogP: 2.98 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -0.78 |
| 1. (2015) Quinolinyl glucagon receptor modulators, |
Source(1):
