ID: ALA1733740
Chembl Id: CHEMBL1733740
PubChem CID: 49843280
Max Phase: Preclinical
Molecular Formula: C18H19N3O
Molecular Weight: 293.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1ccc(-c2nc(NC)c3ccccc3n2)cc1
Standard InChI: InChI=1S/C18H19N3O/c1-3-12-22-14-10-8-13(9-11-14)17-20-16-7-5-4-6-15(16)18(19-2)21-17/h4-11H,3,12H2,1-2H3,(H,19,20,21)
Standard InChI Key: ZCKSAPRSZNALFI-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: 293.37 | Molecular Weight (Monoisotopic): 293.1528 | AlogP: 4.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.19 | CX LogP: 4.62 | CX LogD: 4.61 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.30 |
| 1. PubChem BioAssay data set, |
Source(1):
