| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4244650
Max Phase: Preclinical
Molecular Formula: C12H11F3N2O2
Molecular Weight: 272.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CC[C@@H](C(=O)Nc2ccc(C(F)(F)F)cc2)N1
Standard InChI: InChI=1S/C12H11F3N2O2/c13-12(14,15)7-1-3-8(4-2-7)16-11(19)9-5-6-10(18)17-9/h1-4,9H,5-6H2,(H,16,19)(H,17,18)/t9-/m0/s1
Standard InChI Key: WSCOWHNKPLREMN-VIFPVBQESA-N
Associated Targets(non-human)
Bacillus thuringiensis 718 Activities
Bacillus cereus 7522 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 272.23 | Molecular Weight (Monoisotopic): 272.0773 | AlogP: 1.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.39 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.86 | Np Likeness Score: -1.27 |
References
| 1. Gang FL, Zhu F, Li XT, Wei JL, Wu WJ, Zhang JW.. (2018) Synthesis and bioactivities evaluation of l-pyroglutamic acid analogues from natural product lead., 26 (16): [PMID:30119995] [10.1016/j.bmc.2018.07.041] |
Source
Source(1):