ID: ALA4167674
Chembl Id: CHEMBL4167674
PubChem CID: 9862989
Max Phase: Preclinical
Molecular Formula: C21H15NO4
Molecular Weight: 345.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC(c1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C21H15NO4/c23-19(24)12-18(15-10-9-13-5-1-2-6-14(13)11-15)22-20(25)16-7-3-4-8-17(16)21(22)26/h1-11,18H,12H2,(H,23,24)
Standard InChI Key: CRZVCCHNDGGIAO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 345.35 | Molecular Weight (Monoisotopic): 345.1001 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.03 | CX Basic pKa: ┄ | CX LogP: 3.41 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.40 |
| 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] |
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