ID: ALA3786957
Chembl Id: CHEMBL3786957
PubChem CID: 39406436
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CNCCc2c[nH]c3ccccc23)ccc1O
Standard InChI: InChI=1S/C18H20N2O2/c1-22-18-10-13(6-7-17(18)21)11-19-9-8-14-12-20-16-5-3-2-4-15(14)16/h2-7,10,12,19-21H,8-9,11H2,1H3
Standard InChI Key: PDAACQKFXIJYAL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 3.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.28 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.17 | CX Basic pKa: 9.28 | CX LogP: 2.70 | CX LogD: 1.11 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -0.12 |
| 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] |
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