ID: ALA2133358
Chembl Id: CHEMBL2133358
PubChem CID: 49852823
Max Phase: Preclinical
Molecular Formula: C21H19F3N4S
Molecular Weight: 416.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1cccc(N2CCN(C(=S)Nc3nccc4ccccc34)CC2)c1
Standard InChI: InChI=1S/C21H19F3N4S/c22-21(23,24)16-5-3-6-17(14-16)27-10-12-28(13-11-27)20(29)26-19-18-7-2-1-4-15(18)8-9-25-19/h1-9,14H,10-13H2,(H,25,26,29)
Standard InChI Key: FMGPXRFURDJMGM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 416.47 | Molecular Weight (Monoisotopic): 416.1283 | AlogP: 4.77 | #Rotatable Bonds: 2 |
| Polar Surface Area: 31.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.39 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.68 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
