| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA571509
Max Phase: Preclinical
Molecular Formula: C12H13NO5
Molecular Weight: 251.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C[C@@H](Cc1ccccc1)C(=O)O)C[N+](=O)[O-]
Standard InChI: InChI=1S/C12H13NO5/c14-11(8-13(17)18)7-10(12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,15,16)/t10-/m1/s1
Standard InChI Key: GEQIKNXZXMJCDZ-SNVBAGLBSA-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: 251.24 | Molecular Weight (Monoisotopic): 251.0794 | AlogP: 1.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.51 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: -3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: 0.01 |
References
| 1. Wang SF, Tian GR, Zhang WZ, Jin JY.. (2009) Characterization of alpha-nitromethyl ketone as a new zinc-binding group based on structural analysis of its complex with carboxypeptidase A., 19 (17): [PMID:19646864] [10.1016/j.bmcl.2009.07.060] |
Source
Source(1):