ID: ALA3561859
Chembl Id: CHEMBL3561859
PubChem CID: 26867573
Max Phase: Preclinical
Molecular Formula: C19H18BrFN2O3S
Molecular Weight: 453.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1
Standard InChI: InChI=1S/C19H18BrFN2O3S/c20-16-4-8-18(9-5-16)27(25,26)23-13-11-22(12-14-23)19(24)10-3-15-1-6-17(21)7-2-15/h1-10H,11-14H2/b10-3+
Standard InChI Key: ZGMSTCXHTQRBBA-XCVCLJGOSA-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: 453.33 | Molecular Weight (Monoisotopic): 452.0206 | AlogP: 3.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.37 | CX LogD: 3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.54 |
| 1. PubChem BioAssay data set, |
Source(1):
