ID: ALA3786880
Chembl Id: CHEMBL3786880
PubChem CID: 3355667
Max Phase: Preclinical
Molecular Formula: C22H22N2O
Molecular Weight: 330.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2ccccc2c1CNCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C22H22N2O/c1-25-22-11-10-16-6-2-3-7-18(16)20(22)15-23-13-12-17-14-24-21-9-5-4-8-19(17)21/h2-11,14,23-24H,12-13,15H2,1H3
Standard InChI Key: ACROMYMRAOJPKX-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: 330.43 | Molecular Weight (Monoisotopic): 330.1732 | AlogP: 4.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 37.05 | 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: 9.42 | CX LogP: 4.48 | CX LogD: 2.48 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: -0.46 |
| 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(1):
