| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776935
Max Phase: Preclinical
Molecular Formula: C18H19ClF2N6O
Molecular Weight: 408.84
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(F)c2nc(N3CC[C@@H](F)[C@H](N)C3)n(Cc3ncc(Cl)cn3)c2c1
Standard InChI: InChI=1S/C18H19ClF2N6O/c1-28-11-4-13(21)17-15(5-11)27(9-16-23-6-10(19)7-24-16)18(25-17)26-3-2-12(20)14(22)8-26/h4-7,12,14H,2-3,8-9,22H2,1H3/t12-,14-/m1/s1
Standard InChI Key: LAVRDVHZGGEPJZ-TZMCWYRMSA-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: 408.84 | Molecular Weight (Monoisotopic): 408.1277 | AlogP: 2.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.09 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.63 | CX LogP: 2.61 | CX LogD: 1.36 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.22 |
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):