| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877158
Max Phase: Preclinical
Molecular Formula: C17H16N6O4
Molecular Weight: 368.35
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(C(=O)Oc2ccc(CCC(=O)O)n3ncnc23)cc1
Standard InChI: InChI=1S/C17H16N6O4/c18-17(19)22-11-3-1-10(2-4-11)16(26)27-13-7-5-12(6-8-14(24)25)23-15(13)20-9-21-23/h1-5,7,9H,6,8H2,(H,24,25)(H4,18,19,22)
Standard InChI Key: CDKQGLIGTWMXGN-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: 368.35 | Molecular Weight (Monoisotopic): 368.1233 | AlogP: 1.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 155.69 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.03 | CX Basic pKa: 8.06 | CX LogP: 0.00 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: -0.71 |
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):