| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878466
Max Phase: Preclinical
Molecular Formula: C17H15N5O5
Molecular Weight: 369.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CONC(=N)c1ccc(C(=O)Oc2ccc(CC(=O)O)n3ncnc23)cc1
Standard InChI: InChI=1S/C17H15N5O5/c1-26-21-15(18)10-2-4-11(5-3-10)17(25)27-13-7-6-12(8-14(23)24)22-16(13)19-9-20-22/h2-7,9H,8H2,1H3,(H2,18,21)(H,23,24)
Standard InChI Key: RXYULVLAWUMEHB-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: 369.34 | Molecular Weight (Monoisotopic): 369.1073 | AlogP: 1.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 138.90 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 8.05 | CX LogP: 0.10 | CX LogD: 0.01 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.25 | Np Likeness Score: -0.58 |
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):