| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3958950
Max Phase: Preclinical
Molecular Formula: C18H9F5N4O3
Molecular Weight: 424.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2c(F)c(F)c(F)c(F)c2F)nn1
Standard InChI: InChI=1S/C18H9F5N4O3/c19-14-11(15(20)17(22)18(23)16(14)21)7-26-8-12(24-25-26)13(28)6-3-9-1-4-10(5-2-9)27(29)30/h1-6,8H,7H2/b6-3+
Standard InChI Key: SQAGYNCQYWDUNQ-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: 424.29 | Molecular Weight (Monoisotopic): 424.0595 | AlogP: 3.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.11 | Np Likeness Score: -1.27 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):