| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878848
Max Phase: Preclinical
Molecular Formula: C20H19N7O7
Molecular Weight: 469.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)N(CC(=O)O)CC(=O)O)n3ncnc23)cc1
Standard InChI: InChI=1S/C20H19N7O7/c21-20(22)25-12-3-1-11(2-4-12)19(33)34-14-6-5-13(27-18(14)23-10-24-27)7-15(28)26(8-16(29)30)9-17(31)32/h1-6,10H,7-9H2,(H,29,30)(H,31,32)(H4,21,22,25)
Standard InChI Key: FDBVCVVUPYXKBL-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: 469.41 | Molecular Weight (Monoisotopic): 469.1346 | AlogP: -0.21 | #Rotatable Bonds: 9 |
| Polar Surface Area: 213.30 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.66 | CX Basic pKa: 8.06 | CX LogP: -2.02 | CX LogD: -5.25 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.16 | Np Likeness Score: -0.87 |
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):