| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3935398
Max Phase: Preclinical
Molecular Formula: C24H18N4O3
Molecular Weight: 410.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1cn(C(c2ccccc2)c2ccccc2)nn1
Standard InChI: InChI=1S/C24H18N4O3/c29-23(16-13-18-11-14-21(15-12-18)28(30)31)22-17-27(26-25-22)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-17,24H/b16-13+
Standard InChI Key: JVBVWDDHPADEMX-DTQAZKPQSA-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: 410.43 | Molecular Weight (Monoisotopic): 410.1379 | AlogP: 4.72 | #Rotatable Bonds: 7 |
| 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: 5.77 | CX LogD: 5.77 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.19 | Np Likeness Score: -0.88 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):