| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3786066
Max Phase: Preclinical
Molecular Formula: C20H19N3
Molecular Weight: 301.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1cc(CNCCc2c[nH]c3ccccc23)c2cccnc2c1
Standard InChI: InChI=1S/C20H19N3/c1-2-8-20-17(6-1)16(14-23-20)10-12-21-13-15-5-3-9-19-18(15)7-4-11-22-19/h1-9,11,14,21,23H,10,12-13H2
Standard InChI Key: RFSIJQFXEXIBQP-UHFFFAOYSA-N
Associated Targets(non-human)
Transient receptor potential cation channel subfamily M member 8 202 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: 301.39 | Molecular Weight (Monoisotopic): 301.1579 | AlogP: 4.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.71 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.99 | CX LogP: 3.80 | CX LogD: 1.30 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -0.85 |
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] |
Source
Source(1):