| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873300
Max Phase: Preclinical
Molecular Formula: C14H11N3O3
Molecular Weight: 269.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCOCC#Cc1ccc(CC(=O)O)n2ncnc12
Standard InChI: InChI=1S/C14H11N3O3/c1-2-7-20-8-3-4-11-5-6-12(9-13(18)19)17-14(11)15-10-16-17/h1,5-6,10H,7-9H2,(H,18,19)
Standard InChI Key: VXCVOJUATALHTA-UHFFFAOYSA-N
Associated Targets(Human)
Enteropeptidase 772 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 269.26 | Molecular Weight (Monoisotopic): 269.0800 | AlogP: 0.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.72 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 1.95 | CX LogP: 1.03 | CX LogD: -2.14 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.64 | Np Likeness Score: -1.07 |
References
| 1. Zhang X, Zhu B, Sun W, Wang M, Albarazanji K, Ghosh B, Cummings M, Lenhard J, Leonard J, Macielag M, Lanter J.. (2021) Discovery of a novel series of guanidinebenzoates as gut-restricted enteropeptidase and trypsin dual inhibitors for the treatment of metabolic syndrome., 40 [PMID:33713780] [10.1016/j.bmcl.2021.127939] |
Source
Source(1):