ID: ALA3561867
Chembl Id: CHEMBL3561867
PubChem CID: 73330408
Max Phase: Preclinical
Molecular Formula: C20H18BrF3N2O3S
Molecular Weight: 503.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccccc1C(F)(F)F)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
Standard InChI: InChI=1S/C20H18BrF3N2O3S/c21-16-6-8-17(9-7-16)30(28,29)26-13-11-25(12-14-26)19(27)10-5-15-3-1-2-4-18(15)20(22,23)24/h1-10H,11-14H2/b10-5+
Standard InChI Key: PCKLBGBPIIKUCN-BJMVGYQFSA-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: 503.34 | Molecular Weight (Monoisotopic): 502.0174 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.59 | Np Likeness Score: -1.53 |
| 1. PubChem BioAssay data set, |
Source(1):
