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ID: ALA4096027
Max Phase: Preclinical
Molecular Formula: C17H29N3
Molecular Weight: 275.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)N1CCC(CC2C3CC4CC(C3)CC2C4)CC1
Standard InChI: InChI=1S/C17H29N3/c18-17(19)20-3-1-11(2-4-20)10-16-14-6-12-5-13(8-14)9-15(16)7-12/h11-16H,1-10H2,(H3,18,19)
Standard InChI Key: WNXNWZNVPTVZTM-UHFFFAOYSA-N
Associated Targets(non-human)
Influenza virus A matrix protein M2 517 Activities
MDCK 10148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Influenza A virus 11224 Activities
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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 |
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Properties
| Molecular Weight: 275.44 | Molecular Weight (Monoisotopic): 275.2361 | AlogP: 3.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.11 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 12.16 | CX LogP: 2.71 | CX LogD: 0.29 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.09 |
References
| 1. Barniol-Xicota M, Gazzarrini S, Torres E, Hu Y, Wang J, Naesens L, Moroni A, Vázquez S.. (2017) Slow but Steady Wins the Race: Dissimilarities among New Dual Inhibitors of the Wild-Type and the V27A Mutant M2 Channels of Influenza A Virus., 60 (9): [PMID:28418242] [10.1021/acs.jmedchem.6b01758] |
Source
Source(1):