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ID: ALA3357624
Max Phase: Preclinical
Molecular Formula: C16H19BrN4O4
Molecular Weight: 411.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1ccccn1
Standard InChI: InChI=1S/C16H19BrN4O4/c17-14-8-12(25-20-14)9-19-15(22)13-5-3-7-21(13)16(23)24-10-11-4-1-2-6-18-11/h1-2,4,6,12-13H,3,5,7-10H2,(H,19,22)/t12-,13-/m0/s1
Standard InChI Key: XVTDTBZOJXLQNO-STQMWFEESA-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: 411.26 | Molecular Weight (Monoisotopic): 410.0590 | AlogP: 1.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.12 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.77 | CX LogP: 0.81 | CX LogD: 0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: -1.57 |
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):