| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357621
Max Phase: Preclinical
Molecular Formula: C19H20BrN3O4
Molecular Weight: 434.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#Cc1ccc(COC(=O)N2CCC[C@H]2C(=O)NC[C@@H]2CC(Br)=NO2)cc1
Standard InChI: InChI=1S/C19H20BrN3O4/c1-2-13-5-7-14(8-6-13)12-26-19(25)23-9-3-4-16(23)18(24)21-11-15-10-17(20)22-27-15/h1,5-8,15-16H,3-4,9-12H2,(H,21,24)/t15-,16-/m0/s1
Standard InChI Key: KQYFBQDOGGZWJD-HOTGVXAUSA-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: 434.29 | Molecular Weight (Monoisotopic): 433.0637 | AlogP: 2.38 | #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: 2.10 | CX LogD: 2.10 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.72 | 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):