| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3945796
Max Phase: Preclinical
Molecular Formula: C13H14N2O4
Molecular Weight: 262.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCCOC1
Standard InChI: InChI=1S/C13H14N2O4/c16-13(14-8-1-9-19-10-14)7-4-11-2-5-12(6-3-11)15(17)18/h2-7H,1,8-10H2/b7-4+
Standard InChI Key: PVRXVUUYWBLMGP-QPJJXVBHSA-N
Associated Targets(non-human)
Protein-glutamine gamma-glutamyltransferase 2 55 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: 262.26 | Molecular Weight (Monoisotopic): 262.0954 | AlogP: 1.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.47 | Np Likeness Score: -0.97 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):