ID: ALA4174841
Chembl Id: CHEMBL4174841
PubChem CID: 145951924
Max Phase: Preclinical
Molecular Formula: C18H15NO5
Molecular Weight: 325.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1)C(=O)N(C(CC(=O)O)c1ccc(O)cc1)C2=O
Standard InChI: InChI=1S/C18H15NO5/c1-10-2-7-13-14(8-10)18(24)19(17(13)23)15(9-16(21)22)11-3-5-12(20)6-4-11/h2-8,15,20H,9H2,1H3,(H,21,22)
Standard InChI Key: CVCSDUGKSSDMEY-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 325.32 | Molecular Weight (Monoisotopic): 325.0950 | AlogP: 2.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.91 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.72 | CX Basic pKa: ┄ | CX LogP: 2.63 | CX LogD: -0.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.35 |
| 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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