| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980243
Max Phase: Preclinical
Molecular Formula: C15H10ClN3O2
Molecular Weight: 299.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(Cl)c1)[n+]1nn([O-])c2ccccc21
Standard InChI: InChI=1S/C15H10ClN3O2/c16-12-5-3-4-11(10-12)8-9-15(20)18-13-6-1-2-7-14(13)19(21)17-18/h1-10H/b9-8+
Standard InChI Key: AOFZAIKOPGVTOF-CMDGGOBGSA-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: 299.72 | Molecular Weight (Monoisotopic): 299.0462 | AlogP: 2.68 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.83 | Molecular Species: ACID | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.80 | CX Basic pKa: | CX LogP: 0.50 | CX LogD: -0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: -0.54 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):