| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4108576
Max Phase: Preclinical
Molecular Formula: C30H23N3O4
Molecular Weight: 489.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(/C=C/C(=O)N2ONc3ccccc32)cc1)OCC1c2ccccc2-c2ccccc21
Standard InChI: InChI=1S/C30H23N3O4/c34-29(33-28-12-6-5-11-27(28)32-37-33)18-15-20-13-16-21(17-14-20)31-30(35)36-19-26-24-9-3-1-7-22(24)23-8-2-4-10-25(23)26/h1-18,26,32H,19H2,(H,31,35)/b18-15+
Standard InChI Key: YJNRBCRGBCXSER-OBGWFSINSA-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: 489.53 | Molecular Weight (Monoisotopic): 489.1689 | AlogP: 6.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.54 | CX Basic pKa: 2.73 | CX LogP: 6.36 | CX LogD: 6.36 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -0.45 |
References
| 1. (2015) Cinnamoyl inhibitors of transglutaminase, |
Source
Source(1):