ID: ALA3785577
Chembl Id: CHEMBL3785577
PubChem CID: 127030934
Max Phase: Preclinical
Molecular Formula: C21H24N2
Molecular Weight: 304.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(c1)CCCC2CNCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C21H24N2/c1-2-9-19-16(6-1)7-5-8-17(19)14-22-13-12-18-15-23-21-11-4-3-10-20(18)21/h1-4,6,9-11,15,17,22-23H,5,7-8,12-14H2
Standard InChI Key: OENLDTNTZNBQCK-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: 304.44 | Molecular Weight (Monoisotopic): 304.1939 | AlogP: 4.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 27.82 | Molecular Species: BASE | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.62 | CX LogP: 4.79 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.18 |
| 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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