| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3931451
Max Phase: Preclinical
Molecular Formula: C18H13N5O5
Molecular Weight: 379.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2cccc([N+](=O)[O-])c2)nn1
Standard InChI: InChI=1S/C18H13N5O5/c24-18(9-6-13-4-7-15(8-5-13)22(25)26)17-12-21(20-19-17)11-14-2-1-3-16(10-14)23(27)28/h1-10,12H,11H2/b9-6+
Standard InChI Key: ALVRGEGYRAZIRZ-RMKNXTFCSA-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: 379.33 | Molecular Weight (Monoisotopic): 379.0917 | AlogP: 3.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: -1.58 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):