ID: ALA4249848
Chembl Id: CHEMBL4249848
PubChem CID: 145984846
Max Phase: Preclinical
Molecular Formula: C19H24N2
Molecular Weight: 280.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC1CCC2CC(Cc3nc4ccccc4c(N)c32)C1
Standard InChI: InChI=1S/C19H24N2/c1-2-12-7-8-14-10-13(9-12)11-17-18(14)19(20)15-5-3-4-6-16(15)21-17/h3-6,12-14H,2,7-11H2,1H3,(H2,20,21)
Standard InChI Key: ARTMJLWJJHUQJG-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: 280.42 | Molecular Weight (Monoisotopic): 280.1939 | AlogP: 4.67 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.91 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.91 | CX LogP: 4.36 | CX LogD: 3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 0.26 |
| 1. Choudhary S, Singh PK, Verma H, Singh H, Silakari O.. (2018) Success stories of natural product-based hybrid molecules for multi-factorial diseases., 151 [PMID:29605809] [10.1016/j.ejmech.2018.03.057] |
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