ID: ALA4161099
Chembl Id: CHEMBL4161099
PubChem CID: 145957926
Max Phase: Preclinical
Molecular Formula: C16H13NO5
Molecular Weight: 299.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccco1)C2=O
Standard InChI: InChI=1S/C16H13NO5/c1-9-4-5-10-11(7-9)16(21)17(15(10)20)12(8-14(18)19)13-3-2-6-22-13/h2-7,12H,8H2,1H3,(H,18,19)
Standard InChI Key: KGZCPSSMAYBOAQ-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: 299.28 | Molecular Weight (Monoisotopic): 299.0794 | AlogP: 2.40 | #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: 4.01 | CX Basic pKa: ┄ | CX LogP: 1.99 | CX LogD: -1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: -0.90 |
| 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):
