| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3951061
Max Phase: Preclinical
Molecular Formula: C17H16N2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C17H16N2O3/c1-18(13-15-5-3-2-4-6-15)17(20)12-9-14-7-10-16(11-8-14)19(21)22/h2-12H,13H2,1H3/b12-9+
Standard InChI Key: VDESPOCMEYSKBK-FMIVXFBMSA-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: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 3.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.44 | CX LogD: 3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.20 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):