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ID: ALA3785822
Max Phase: Preclinical
Molecular Formula: C25H26N2
Molecular Weight: 354.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(CCNCCc2ccc(-c3ccccc3)cc2)c2ccccc21
Standard InChI: InChI=1S/C25H26N2/c1-27-19-23(24-9-5-6-10-25(24)27)16-18-26-17-15-20-11-13-22(14-12-20)21-7-3-2-4-8-21/h2-14,19,26H,15-18H2,1H3
Standard InChI Key: GZHVZVLFPFEPQR-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: 354.50 | Molecular Weight (Monoisotopic): 354.2096 | AlogP: 5.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 16.96 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.42 | CX LogP: 5.80 | CX LogD: 2.99 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -0.56 |
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):