ID: ALA1439850
Chembl Id: CHEMBL1439850
PubChem CID: 44483169
Max Phase: Preclinical
Molecular Formula: C18H17F6NO4
Molecular Weight: 311.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CNCc2ccc(OC(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C16H16F3NO2.C2HF3O2/c1-21-14-6-2-12(3-7-14)10-20-11-13-4-8-15(9-5-13)22-16(17,18)19;3-2(4,5)1(6)7/h2-9,20H,10-11H2,1H3;(H,6,7)
Standard InChI Key: HJXVEXVQFNOEPJ-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: 311.30 | Molecular Weight (Monoisotopic): 311.1133 | AlogP: 3.88 | #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: 8.30 | CX LogP: 4.53 | CX LogD: 3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.86 |
| 1. PubChem BioAssay data set, |
Source(1):
