ID: ALA4249379
Chembl Id: CHEMBL4249379
PubChem CID: 145982657
Max Phase: Preclinical
Molecular Formula: C18H22N2
Molecular Weight: 266.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CCC2CC(Cc3nc4ccccc4c(N)c32)C1
Standard InChI: InChI=1S/C18H22N2/c1-11-6-7-13-9-12(8-11)10-16-17(13)18(19)14-4-2-3-5-15(14)20-16/h2-5,11-13H,6-10H2,1H3,(H2,19,20)
Standard InChI Key: GBUJNMMIZQUJQG-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: 266.39 | Molecular Weight (Monoisotopic): 266.1783 | AlogP: 4.28 | #Rotatable Bonds: ┄ |
| 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: 3.91 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: 0.10 |
| 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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