| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357623
Max Phase: Preclinical
Molecular Formula: C24H26BrN3O5
Molecular Weight: 516.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cccc(OCc2ccccc2)c1
Standard InChI: InChI=1S/C24H26BrN3O5/c25-22-13-20(33-27-22)14-26-23(29)21-10-5-11-28(21)24(30)32-16-18-8-4-9-19(12-18)31-15-17-6-2-1-3-7-17/h1-4,6-9,12,20-21H,5,10-11,13-16H2,(H,26,29)/t20-,21-/m0/s1
Standard InChI Key: NXYQMDDNMWBCRP-SFTDATJTSA-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: 516.39 | Molecular Weight (Monoisotopic): 515.1056 | AlogP: 3.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 89.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.00 |
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):