ID: ALA2272787
Chembl Id: CHEMBL2272787
Cas Number: 83066-88-0
PubChem CID: 91733
Max Phase: Preclinical
Molecular Formula: C15H12F3NO4
Molecular Weight: 327.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O
Standard InChI: InChI=1S/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m1/s1
Standard InChI Key: YUVKUEAFAVKILW-SECBINFHSA-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 |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 327.26 | Molecular Weight (Monoisotopic): 327.0718 | AlogP: 3.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 68.65 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.88 | CX Basic pKa: 0.79 | CX LogP: 3.62 | CX LogD: 0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -1.51 |
| 1. Qasem JR.. (2006) Chemical weed control in seedbed sown onion (Allium cepa L.), 25 (6): [10.1016/j.cropro.2005.09.008] |
Source(1):
