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ID: ALA3357618
Max Phase: Preclinical
Molecular Formula: C13H16BrN3O4
Molecular Weight: 358.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCOC(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CC(Br)=NO1
Standard InChI: InChI=1S/C13H16BrN3O4/c1-2-6-20-13(19)17-5-3-4-10(17)12(18)15-8-9-7-11(14)16-21-9/h1,9-10H,3-8H2,(H,15,18)/t9-,10-/m0/s1
Standard InChI Key: AFEIXGQDPLPPQB-UWVGGRQHSA-N
Associated Targets(Human)
Protein-glutamine gamma-glutamyltransferase K 164 Activities
Protein-glutamine gamma-glutamyltransferase 1221 Activities
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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: 358.19 | Molecular Weight (Monoisotopic): 357.0324 | AlogP: 0.83 | #Rotatable Bonds: 4 |
| 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: 0.45 | CX LogD: 0.45 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.30 |
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):