| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3785756
Max Phase: Preclinical
Molecular Formula: C19H22N2O
Molecular Weight: 294.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNCCc2cn(C)c3ccccc23)cc1
Standard InChI: InChI=1S/C19H22N2O/c1-21-14-16(18-5-3-4-6-19(18)21)11-12-20-13-15-7-9-17(22-2)10-8-15/h3-10,14,20H,11-13H2,1-2H3
Standard InChI Key: QVCDWXGZKZGTKC-UHFFFAOYSA-N
Associated Targets(non-human)
Transient receptor potential cation channel subfamily M member 8 202 Activities
Human betaherpesvirus 5 5122 Activities
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Human alphaherpesvirus 1 11089 Activities
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Human alphaherpesvirus 2 4932 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 |
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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: 294.40 | Molecular Weight (Monoisotopic): 294.1732 | AlogP: 3.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 26.19 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.63 | CX LogP: 3.71 | CX LogD: 1.51 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -0.84 |
References
| 1. Bertamino A, Ostacolo C, Ambrosino P, Musella S, Di Sarno V, Ciaglia T, Soldovieri MV, Iraci N, Fernandez Carvajal A, de la Torre-Martinez R, Ferrer-Montiel A, Gonzalez Muniz R, Novellino E, Taglialatela M, Campiglia P, Gomez-Monterrey I.. (2016) Tryptamine-Based Derivatives as Transient Receptor Potential Melastatin Type 8 (TRPM8) Channel Modulators., 59 (5): [PMID:26847872] [10.1021/acs.jmedchem.5b01914] |
| 2. Musella S, di Sarno V, Ciaglia T, Sala M, Spensiero A, Scala MC, Ostacolo C, Andrei G, Balzarini J, Snoeck R, Novellino E, Campiglia P, Bertamino A, Gomez-Monterrey IM.. (2016) Identification of an indol-based derivative as potent and selective varicella zoster virus (VZV) inhibitor., 124 [PMID:27639368] [10.1016/j.ejmech.2016.09.014] |
Source
Source(1):