ID: ALA3787136
Chembl Id: CHEMBL3787136
Cas Number: 183275-88-9
PubChem CID: 1727637
Max Phase: Preclinical
Molecular Formula: C21H20N2
Molecular Weight: 300.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(CNCCc3c[nH]c4ccccc34)cccc2c1
Standard InChI: InChI=1S/C21H20N2/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/h1-11,15,22-23H,12-14H2
Standard InChI Key: QQVNTWMFLPUYMF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 300.41 | Molecular Weight (Monoisotopic): 300.1626 | AlogP: 4.65 | #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: 10.03 | CX LogP: 4.63 | CX LogD: 2.10 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.52 | Np Likeness Score: -0.58 |
| 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] |
| 2. Dechering K; Duffey M. (2022) Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out, [10.6019/CHEMBL4888484] |
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