ID: ALA3305169
Chembl Id: CHEMBL3305169
PubChem CID: 90644917
Max Phase: Preclinical
Molecular Formula: C13H21N3
Molecular Weight: 219.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)N1CC2C3CCC(C4CCC43)C2C1
Standard InChI: InChI=1S/C13H21N3/c14-13(15)16-5-11-9-3-4-10(12(11)6-16)8-2-1-7(8)9/h7-12H,1-6H2,(H3,14,15)
Standard InChI Key: KZRQYRWHUJFGOO-UHFFFAOYSA-N
Alternative Forms:
| 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: 219.33 | Molecular Weight (Monoisotopic): 219.1735 | AlogP: 1.49 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 53.11 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.70 | CX LogP: 1.08 | CX LogD: -1.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: 0.53 |
| 1. Rey-Carrizo M, Gazzarrini S, Llabrés S, Frigolé-Vivas M, Juárez-Jiménez J, Font-Bardia M, Naesens L, Moroni A, Luque FJ, Vázquez S.. (2015) New polycyclic dual inhibitors of the wild type and the V27A mutant M2 channel of the influenza A virus with unexpected binding mode., 96 [PMID:25899336] [10.1016/j.ejmech.2015.04.030] |
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