ID: ALA1357365
Chembl Id: CHEMBL1357365
PubChem CID: 44483165
Max Phase: Preclinical
Molecular Formula: C20H22F3NO3
Molecular Weight: 267.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNC2CCCc3ccccc32)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C18H21NO.C2HF3O2/c1-20-16-11-9-14(10-12-16)13-19-18-8-4-6-15-5-2-3-7-17(15)18;3-2(4,5)1(6)7/h2-3,5,7,9-12,18-19H,4,6,8,13H2,1H3;(H,6,7)
Standard InChI Key: IKUCYQFOMIVUEM-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: 267.37 | Molecular Weight (Monoisotopic): 267.1623 | AlogP: 3.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.69 | CX LogP: 4.09 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: -0.62 |
| 1. PubChem BioAssay data set, |
Source(1):
