| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3943803
Max Phase: Preclinical
Molecular Formula: C15H10ClN3O
Molecular Weight: 283.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(Cl)cc1)n1nnc2ccccc21
Standard InChI: InChI=1S/C15H10ClN3O/c16-12-8-5-11(6-9-12)7-10-15(20)19-14-4-2-1-3-13(14)17-18-19/h1-10H/b10-7+
Standard InChI Key: XJISVNOCGLRJPS-JXMROGBWSA-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: 283.72 | Molecular Weight (Monoisotopic): 283.0512 | AlogP: 3.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.68 | Np Likeness Score: -1.38 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):