| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207902
Max Phase: Preclinical
Molecular Formula: C21H21N3O
Molecular Weight: 331.42
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(c1)nc(NCc1ccco1)n2Cc1ccccc1
Standard InChI: InChI=1S/C21H21N3O/c1-2-16-10-11-20-19(13-16)23-21(22-14-18-9-6-12-25-18)24(20)15-17-7-4-3-5-8-17/h3-13H,2,14-15H2,1H3,(H,22,23)
Standard InChI Key: CKTHSNKTNFUNPZ-UHFFFAOYSA-N
Associated Targets(Human)
Short transient receptor potential channel 5 300 Activities
Short transient receptor potential channel 4 17 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 331.42 | Molecular Weight (Monoisotopic): 331.1685 | AlogP: 4.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 42.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.81 | CX LogP: 5.11 | CX LogD: 5.01 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -1.61 |
References
| 1. Chen L, Zhang Z, Tian H, Jiang S, Ji Y, Liu M, Shen J, Cao Z, Wang K.. (2022) Synthesis of AC1903 analogs as potent transient receptor potential canonical channel 4/5 inhibitors and biological evaluation., 68 [PMID:35653869] [10.1016/j.bmc.2022.116853] |
Source
Source(1):