| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3357629
Max Phase: Preclinical
Molecular Formula: C22H24BrN3O4
Molecular Weight: 474.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC(Br)=NO1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C22H24BrN3O4/c1-14(16-9-8-15-5-2-3-6-17(15)11-16)29-22(28)26-10-4-7-19(26)21(27)24-13-18-12-20(23)25-30-18/h2-3,5-6,8-9,11,14,18-19H,4,7,10,12-13H2,1H3,(H,24,27)/t14-,18-,19-/m0/s1
Standard InChI Key: MZTUFMTZBFIKDQ-JVPBZIDWSA-N
Associated Targets(Human)
Protein-glutamine gamma-glutamyltransferase K 164 Activities
Protein-glutamine gamma-glutamyltransferase 1221 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 474.36 | Molecular Weight (Monoisotopic): 473.0950 | AlogP: 4.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -0.91 |
References
| 1. Klöck C, Herrera Z, Albertelli M, Khosla C.. (2014) Discovery of potent and specific dihydroisoxazole inhibitors of human transglutaminase 2., 57 (21): [PMID:25333388] [10.1021/jm501145a] |
Source
Source(1):