ID: ALA1590356
Chembl Id: CHEMBL1590356
PubChem CID: 44483166
Max Phase: Preclinical
Molecular Formula: C18H20F3NO4
Molecular Weight: 257.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNCc2ccc(OC)cc2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C16H19NO2.C2HF3O2/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14;3-2(4,5)1(6)7/h3-10,17H,11-12H2,1-2H3;(H,6,7)
Standard InChI Key: BEPCAOXNBYXBGO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 257.33 | Molecular Weight (Monoisotopic): 257.1416 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| Polar Surface Area: 30.49 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.36 | CX LogP: 2.94 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -0.54 |
| 1. PubChem BioAssay data set, |
Source(1):
