| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3961578
Max Phase: Preclinical
Molecular Formula: C19H16N4O3
Molecular Weight: 348.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(c1ccccc1)n1cc(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)nn1
Standard InChI: InChI=1S/C19H16N4O3/c1-14(16-5-3-2-4-6-16)22-13-18(20-21-22)19(24)12-9-15-7-10-17(11-8-15)23(25)26/h2-14H,1H3/b12-9+
Standard InChI Key: VKTNCUUHHUSGOY-FMIVXFBMSA-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: 348.36 | Molecular Weight (Monoisotopic): 348.1222 | AlogP: 3.69 | #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: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -1.03 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):