ID: ALA3561833
Chembl Id: CHEMBL3561833
PubChem CID: 71295875
Max Phase: Preclinical
Molecular Formula: C22H25FN2O3S
Molecular Weight: 416.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1ccc(S(=O)(=O)N2CCN(C(=O)/C=C/c3ccc(F)cc3)CC2)cc1
Standard InChI: InChI=1S/C22H25FN2O3S/c1-2-3-18-6-11-21(12-7-18)29(27,28)25-16-14-24(15-17-25)22(26)13-8-19-4-9-20(23)10-5-19/h4-13H,2-3,14-17H2,1H3/b13-8+
Standard InChI Key: AFSUXCCZDXSNBH-MDWZMJQESA-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: 416.52 | Molecular Weight (Monoisotopic): 416.1570 | AlogP: 3.32 | #Rotatable Bonds: 6 |
| 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: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.34 |
| 1. PubChem BioAssay data set, |
Source(1):
