ID: ALA4170123
Chembl Id: CHEMBL4170123
PubChem CID: 145955816
Max Phase: Preclinical
Molecular Formula: C15H11NO5
Molecular Weight: 285.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC(c1ccco1)N1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C15H11NO5/c17-13(18)8-11(12-6-3-7-21-12)16-14(19)9-4-1-2-5-10(9)15(16)20/h1-7,11H,8H2,(H,17,18)
Standard InChI Key: WJZLEHZMMXVNAR-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 |
|---|
| 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: 285.25 | Molecular Weight (Monoisotopic): 285.0637 | AlogP: 2.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.82 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.89 | CX Basic pKa: ┄ | CX LogP: 1.48 | CX LogD: -1.74 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -0.77 |
| 1. Kashif M, Chacón-Vargas KF, López-Cedillo JC, Nogueda-Torres B, Paz-González AD, Ramírez-Moreno E, Agusti R, Uhrig ML, Reyes-Arellano A, Peralta-Cruz J, Ashfaq M, Rivera G.. (2018) Synthesis, molecular docking and biological evaluation of novel phthaloyl derivatives of 3-amino-3-aryl propionic acids as inhibitors of Trypanosoma cruzi trans-sialidase., 156 [PMID:30006170] [10.1016/j.ejmech.2018.07.005] |
Source(1):
