| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4746182
Max Phase: Preclinical
Molecular Formula: C18H18F3N5
Molecular Weight: 361.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ccc(F)cn2)CC[C@H]1F
Standard InChI: InChI=1S/C18H18F3N5/c19-11-2-4-16-17(7-11)26(9-13-3-1-12(20)8-23-13)18(24-16)25-6-5-14(21)15(22)10-25/h1-4,7-8,14-15H,5-6,9-10,22H2/t14-,15-/m1/s1
Standard InChI Key: CQNHXOLZNAHFGV-HUUCEWRRSA-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: 361.37 | Molecular Weight (Monoisotopic): 361.1514 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.97 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 2.56 | CX LogD: 1.30 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.44 |
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):