| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3936932
Max Phase: Preclinical
Molecular Formula: C17H13N5O3
Molecular Weight: 335.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2ccccn2)nn1
Standard InChI: InChI=1S/C17H13N5O3/c23-17(9-6-13-4-7-15(8-5-13)22(24)25)16-12-21(20-19-16)11-14-3-1-2-10-18-14/h1-10,12H,11H2/b9-6+
Standard InChI Key: YPPYWURDJUINLB-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: 335.32 | Molecular Weight (Monoisotopic): 335.1018 | AlogP: 2.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 103.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.54 | CX LogP: 2.85 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.30 | Np Likeness Score: -1.85 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):