| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3357615
Max Phase: Preclinical
Molecular Formula: C25H24BrN7O5
Molecular Weight: 582.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(N[C@@H]1C[C@@H](C(=O)NC[C@@H]2CC(Br)=NO2)N(C(=O)OCc2cnc3ccccc3c2)C1)c1cnccn1
Standard InChI: InChI=1S/C25H24BrN7O5/c26-22-9-18(38-32-22)11-30-24(35)21-8-17(31-23(34)20-12-27-5-6-28-20)13-33(21)25(36)37-14-15-7-16-3-1-2-4-19(16)29-10-15/h1-7,10,12,17-18,21H,8-9,11,13-14H2,(H,30,35)(H,31,34)/t17-,18+,21+/m1/s1
Standard InChI Key: RAVIIYNYIRHMNT-LQWHRVPQSA-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: 582.42 | Molecular Weight (Monoisotopic): 581.1022 | AlogP: 2.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.00 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.55 | CX Basic pKa: 4.07 | CX LogP: 0.47 | CX LogD: 0.47 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: -1.27 |
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):