| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3889690
Max Phase: Preclinical
Molecular Formula: C19H16N4O4
Molecular Weight: 364.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Cn2cc(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)nn2)cc1
Standard InChI: InChI=1S/C19H16N4O4/c1-27-17-9-4-15(5-10-17)12-22-13-18(20-21-22)19(24)11-6-14-2-7-16(8-3-14)23(25)26/h2-11,13H,12H2,1H3/b11-6+
Standard InChI Key: XQUIQFOPFXYYED-IZZDOVSWSA-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: 364.36 | Molecular Weight (Monoisotopic): 364.1172 | AlogP: 3.14 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.15 | 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: | CX LogP: 3.83 | CX LogD: 3.83 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.28 | Np Likeness Score: -1.38 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):