| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3961439
Max Phase: Preclinical
Molecular Formula: C21H16N2O3
Molecular Weight: 344.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1Cc2cccc3cccc(c23)C1
Standard InChI: InChI=1S/C21H16N2O3/c24-20(12-9-15-7-10-19(11-8-15)23(25)26)22-13-17-5-1-3-16-4-2-6-18(14-22)21(16)17/h1-12H,13-14H2/b12-9+
Standard InChI Key: YKYSZHUIZHXCHD-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: 344.37 | Molecular Weight (Monoisotopic): 344.1161 | AlogP: 4.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 63.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: -0.60 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):