| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3977914
Max Phase: Preclinical
Molecular Formula: C14H9N5O4
Molecular Weight: 311.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)[n+]1nn([O-])c2ncccc21
Standard InChI: InChI=1S/C14H9N5O4/c20-13(8-5-10-3-6-11(7-4-10)19(22)23)17-12-2-1-9-15-14(12)18(21)16-17/h1-9H/b8-5+
Standard InChI Key: VVHQTMAVBQRNPP-VMPITWQZSA-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: 311.26 | Molecular Weight (Monoisotopic): 311.0655 | AlogP: 1.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.86 | Molecular Species: ACID | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: | CX LogP: -1.02 | CX LogD: -2.19 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: -0.73 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):