ID: ALA4101553
Chembl Id: CHEMBL4101553
PubChem CID: 137659880
Max Phase: Preclinical
Molecular Formula: C15H11ClF3NO2
Molecular Weight: 329.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)N1CCC=C(Cl)C1=O
Standard InChI: InChI=1S/C15H11ClF3NO2/c16-12-2-1-9-20(14(12)22)13(21)8-5-10-3-6-11(7-4-10)15(17,18)19/h2-8H,1,9H2/b8-5+
Standard InChI Key: UVQITJCRRCZHDS-VMPITWQZSA-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: 329.70 | Molecular Weight (Monoisotopic): 329.0430 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.36 |
| 1. Wang HB, Jin XL, Zheng JF, Wang F, Dai F, Zhou B.. (2017) Developing piperlongumine-directed glutathione S-transferase inhibitors by an electrophilicity-based strategy., 126 [PMID:27914365] [10.1016/j.ejmech.2016.11.034] |
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