| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1866172
Max Phase: Preclinical
Molecular Formula: C18H19F6N3O4
Molecular Weight: 227.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CCNCC2)nc2ccccc12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C14H17N3.2C2HF3O2/c1-11-10-14(17-8-6-15-7-9-17)16-13-5-3-2-4-12(11)13;2*3-2(4,5)1(6)7/h2-5,10,15H,6-9H2,1H3;2*(H,6,7)
Standard InChI Key: VUFSCCUVWGRJFJ-UHFFFAOYSA-N
Associated Targets(non-human)
Short transient receptor potential channel 6 57 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 227.31 | Molecular Weight (Monoisotopic): 227.1422 | AlogP: 1.95 | #Rotatable Bonds: 1 |
| Polar Surface Area: 28.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.80 | CX LogP: 2.81 | CX LogD: 1.40 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -1.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):