ID: ALA1886235
Chembl Id: CHEMBL1886235
PubChem CID: 5349807
Max Phase: Preclinical
Molecular Formula: C22H19N3
Molecular Weight: 325.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C(=N/Nc1ccccc1)\c1cn(Cc2ccccc2)c2ccccc12
Standard InChI: InChI=1S/C22H19N3/c1-3-9-18(10-4-1)16-25-17-19(21-13-7-8-14-22(21)25)15-23-24-20-11-5-2-6-12-20/h1-15,17,24H,16H2/b23-15+
Standard InChI Key: LIFAGXWKNDHBKS-HZHRSRAPSA-N
| 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 |
|---|
| 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: 325.42 | Molecular Weight (Monoisotopic): 325.1579 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 29.32 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.29 | CX LogP: 5.85 | CX LogD: 5.84 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.40 | Np Likeness Score: -1.46 |
| 1. PubChem BioAssay data set, |
Source(1):
