| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3983514
Max Phase: Preclinical
Molecular Formula: C11H8N4O3
Molecular Weight: 244.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c[nH]nn1
Standard InChI: InChI=1S/C11H8N4O3/c16-11(10-7-12-14-13-10)6-3-8-1-4-9(5-2-8)15(17)18/h1-7H,(H,12,13,14)/b6-3+
Standard InChI Key: GWCZBIMTBRUMMV-ZZXKWVIFSA-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: 244.21 | Molecular Weight (Monoisotopic): 244.0596 | AlogP: 1.61 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.58 | CX Basic pKa: | CX LogP: 2.14 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.38 | Np Likeness Score: -1.05 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):