| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357617
Max Phase: Preclinical
Molecular Formula: C14H22BrN3O4
Molecular Weight: 376.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC(Br)=NO1
Standard InChI: InChI=1S/C14H22BrN3O4/c1-14(2,3)21-13(20)18-6-4-5-10(18)12(19)16-8-9-7-11(15)17-22-9/h9-10H,4-8H2,1-3H3,(H,16,19)/t9-,10-/m0/s1
Standard InChI Key: JZERRVVJDMPREQ-UWVGGRQHSA-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 376.25 | Molecular Weight (Monoisotopic): 375.0794 | AlogP: 2.00 | #Rotatable Bonds: 3 |
| 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: 1.28 | CX LogD: 1.28 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -1.15 |
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):