ID: ALA3546398
Chembl Id: CHEMBL3546398
Max Phase: Preclinical
Molecular Formula: C14H17ClN2
Molecular Weight: 248.76
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCC(Nc2ccc(Cl)c3c2CCC3)=N1
Standard InChI: InChI=1S/C14H17ClN2/c1-9-5-8-14(16-9)17-13-7-6-12(15)10-3-2-4-11(10)13/h6-7,9H,2-5,8H2,1H3,(H,16,17)
Standard InChI Key: QCNRKVGZPICBID-UHFFFAOYSA-N
Alternative Forms:
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 248.76 | Molecular Weight (Monoisotopic): 248.1080 | AlogP: 3.82 | #Rotatable Bonds: 1 |
| Polar Surface Area: 24.39 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.35 | CX LogP: 3.70 | CX LogD: 2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -0.61 |
| 1. (2016) Amino-pyrroline derivatives, and use thereof in the prevention and/or treatment of metabolic syndrome, |
Source(1):
