ID: ALA3787398
Chembl Id: CHEMBL3787398
PubChem CID: 83454240
Max Phase: Preclinical
Molecular Formula: C21H20N2O
Molecular Weight: 316.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc2ccccc2c1CNCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C21H20N2O/c24-21-10-9-15-5-1-2-6-17(15)19(21)14-22-12-11-16-13-23-20-8-4-3-7-18(16)20/h1-10,13,22-24H,11-12,14H2
Standard InChI Key: WTJIBJOFWMMTGZ-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: 316.40 | Molecular Weight (Monoisotopic): 316.1576 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.05 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.94 | CX Basic pKa: 10.99 | CX LogP: 3.16 | CX LogD: 2.57 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -0.28 |
| 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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