ID: ALA3786075
Chembl Id: CHEMBL3786075
PubChem CID: 127032161
Max Phase: Preclinical
Molecular Formula: C20H18N2
Molecular Weight: 286.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2cc(NCCc3c[nH]c4ccccc34)ccc2c1
Standard InChI: InChI=1S/C20H18N2/c1-2-6-16-13-18(10-9-15(16)5-1)21-12-11-17-14-22-20-8-4-3-7-19(17)20/h1-10,13-14,21-22H,11-12H2
Standard InChI Key: ZSTXQFVHFMASHE-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: 286.38 | Molecular Weight (Monoisotopic): 286.1470 | AlogP: 4.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 27.82 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.59 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.54 | Np Likeness Score: -0.65 |
| 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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