| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957901
Max Phase: Preclinical
Molecular Formula: C20H12F6N4O3
Molecular Weight: 470.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1
Standard InChI: InChI=1S/C20H12F6N4O3/c21-19(22,23)14-7-13(8-15(9-14)20(24,25)26)10-29-11-17(27-28-29)18(31)6-3-12-1-4-16(5-2-12)30(32)33/h1-9,11H,10H2/b6-3+
Standard InChI Key: WBOLHGCBRRPKFO-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: 470.33 | Molecular Weight (Monoisotopic): 470.0814 | AlogP: 5.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.16 | Np Likeness Score: -1.43 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):