| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3974183
Max Phase: Preclinical
Molecular Formula: C14H11N7O3
Molecular Weight: 325.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2cnn[nH]2)nn1
Standard InChI: InChI=1S/C14H11N7O3/c22-14(6-3-10-1-4-12(5-2-10)21(23)24)13-9-20(19-17-13)8-11-7-15-18-16-11/h1-7,9H,8H2,(H,15,16,18)/b6-3+
Standard InChI Key: AFQOAZMIYXNWBX-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: 325.29 | Molecular Weight (Monoisotopic): 325.0923 | AlogP: 1.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 132.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.66 | CX Basic pKa: 0.81 | CX LogP: 1.83 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.31 | Np Likeness Score: -1.61 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):