| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4741505
Max Phase: Preclinical
Molecular Formula: C17H17F3N6
Molecular Weight: 362.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ncc(F)cn2)CC[C@H]1F
Standard InChI: InChI=1S/C17H17F3N6/c18-10-1-2-14-15(5-10)26(9-16-22-6-11(19)7-23-16)17(24-14)25-4-3-12(20)13(21)8-25/h1-2,5-7,12-13H,3-4,8-9,21H2/t12-,13-/m1/s1
Standard InChI Key: DONHKZQWJGOSSY-CHWSQXEVSA-N
Associated Targets(Human)
Short transient receptor potential channel 6 65 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 362.36 | Molecular Weight (Monoisotopic): 362.1467 | AlogP: 2.03 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.86 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 2.39 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -1.38 |
References
| 1. Sabnis RW. (2021) Novel Benzimidazole Derivatives as Transient Receptor Potential Channel 6 (TRPC6) Inhibitors., 12 (3.0): [PMID:33738049] [10.1021/acsmedchemlett.1c00056] |
Source
Source(1):