ID: ALA1401887
Chembl Id: CHEMBL1401887
PubChem CID: 44483172
Max Phase: Preclinical
Molecular Formula: C17H17ClF3NO3
Molecular Weight: 261.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNCc2cccc(Cl)c2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C15H16ClNO.C2HF3O2/c1-18-15-7-5-12(6-8-15)10-17-11-13-3-2-4-14(16)9-13;3-2(4,5)1(6)7/h2-9,17H,10-11H2,1H3;(H,6,7)
Standard InChI Key: LOIIUPYWXKWLGV-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: 261.75 | Molecular Weight (Monoisotopic): 261.0920 | AlogP: 3.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.27 | CX LogP: 3.70 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.89 | Np Likeness Score: -1.27 |
| 1. PubChem BioAssay data set, |
Source(1):
