| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA259221
Max Phase: Preclinical
Molecular Formula: C6H9NO4
Molecular Weight: 159.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCC(C[N+](=O)[O-])C(=O)O
Standard InChI: InChI=1S/C6H9NO4/c1-2-3-5(6(8)9)4-7(10)11/h2,5H,1,3-4H2,(H,8,9)
Standard InChI Key: QUESRMDDBQHDBP-UHFFFAOYSA-N
Associated Targets(Human)
Carboxypeptidase A1 146 Activities
Molecule Features
| 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 |
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: 159.14 | Molecular Weight (Monoisotopic): 159.0532 | AlogP: 0.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.44 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.06 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: -2.26 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.36 | Np Likeness Score: 0.26 |
References
| 1. Wang SH, Wang SF, Xuan W, Zeng ZH, Jin JY, Ma J, Tian GR.. (2008) Nitro as a novel zinc-binding group in the inhibition of carboxypeptidase A., 16 (7): [PMID:18289863] [10.1016/j.bmc.2008.02.010] |
Source
Source(1):