| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752852
Max Phase: Preclinical
Molecular Formula: C18H17ClF3N5
Molecular Weight: 395.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N[C@@H]1CN(c2nc3cc(F)ccc3n2Cc2ccc(Cl)cn2)CCC1(F)F
Standard InChI: InChI=1S/C18H17ClF3N5/c19-11-1-3-13(24-8-11)9-27-15-4-2-12(20)7-14(15)25-17(27)26-6-5-18(21,22)16(23)10-26/h1-4,7-8,16H,5-6,9-10,23H2/t16-/m1/s1
Standard InChI Key: NTBGMDVYEDDYJR-MRXNPFEDSA-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: 395.82 | Molecular Weight (Monoisotopic): 395.1125 | AlogP: 3.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.34 | CX LogP: 3.67 | CX LogD: 3.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.74 |
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):