| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1774317
Max Phase: Preclinical
Molecular Formula: C13H20ClN
Molecular Weight: 189.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCC12C3CCC4C3C3C(CCC31)C42
Standard InChI: InChI=1S/C13H19N.ClH/c14-5-13-8-3-1-6-10(8)11-7(12(6)13)2-4-9(11)13;/h6-12H,1-5,14H2;1H
Standard InChI Key: XZQMWHZWIYVORJ-UHFFFAOYSA-N
Associated Targets(non-human)
Matrix protein 2 436 Activities
MDCK 10148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 189.30 | Molecular Weight (Monoisotopic): 189.1517 | AlogP: 1.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.88 | CX LogP: 1.13 | CX LogD: -1.24 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.67 | Np Likeness Score: 1.78 |
References
| 1. Duque MD, Ma C, Torres E, Wang J, Naesens L, Juárez-Jiménez J, Camps P, Luque FJ, DeGrado WF, Lamb RA, Pinto LH, Vázquez S.. (2011) Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus., 54 (8): [PMID:21466220] [10.1021/jm101334y] |
Source
Source(1):