| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2041551
Max Phase: Preclinical
Molecular Formula: C13H24ClN3
Molecular Weight: 221.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.N=C(N)NCC12CC3CCC(CC(C3)C1)C2
Standard InChI: InChI=1S/C13H23N3.ClH/c14-12(15)16-8-13-5-9-1-2-10(6-13)4-11(3-9)7-13;/h9-11H,1-8H2,(H4,14,15,16);1H
Standard InChI Key: FYJKYTPITIAKDY-UHFFFAOYSA-N
Associated Targets(non-human)
Matrix protein 2 436 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 221.35 | Molecular Weight (Monoisotopic): 221.1892 | AlogP: 2.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.90 | Molecular Species: BASE | HBA: 1 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.65 | CX LogP: 1.91 | CX LogD: -0.50 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.49 | Np Likeness Score: 0.16 |
References
| 1. Wang J, Ma C, Balannik V, Pinto LH, Lamb RA, Degrado WF.. (2011) Exploring the Requirements for the Hydrophobic Scaffold and Polar Amine in inhibitors of M2 from Influenza A Virus., 2 (4): [PMID:21691418] [10.1021/ml100297w] |
Source
Source(1):