| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357632
Max Phase: Preclinical
Molecular Formula: C18H20BrN5O4
Molecular Weight: 450.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1nc2ccccc2[nH]1
Standard InChI: InChI=1S/C18H20BrN5O4/c19-15-8-11(28-23-15)9-20-17(25)14-6-3-7-24(14)18(26)27-10-16-21-12-4-1-2-5-13(12)22-16/h1-2,4-5,11,14H,3,6-10H2,(H,20,25)(H,21,22)/t11-,14-/m0/s1
Standard InChI Key: DUIRBXPVLFRKAL-FZMZJTMJSA-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: 450.29 | Molecular Weight (Monoisotopic): 449.0699 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.17 | CX Basic pKa: 4.76 | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.73 | Np Likeness Score: -1.44 |
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):