| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2086530
Max Phase: Preclinical
Molecular Formula: C19H22N4O3S
Molecular Weight: 386.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C)CC2)cc1
Standard InChI: InChI=1S/C19H22N4O3S/c1-3-18(24)21-16-6-8-17(9-7-16)27(25,26)23-13-11-22(12-14-23)19-15(2)5-4-10-20-19/h3-10H,1,11-14H2,2H3,(H,21,24)
Standard InChI Key: LXGRQANYXIETIX-UHFFFAOYSA-N
Associated Targets(Human)
Protein-glutamine gamma-glutamyltransferase 1221 Activities
Protein-glutamine gamma-glutamyltransferase K 164 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-glutamine glutamyltransferase E 94 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Coagulation factor XIII 223 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 386.48 | Molecular Weight (Monoisotopic): 386.1413 | AlogP: 2.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.61 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 6.90 | CX LogP: 2.65 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.80 | Np Likeness Score: -1.84 |
References
| 1. Prime ME, Andersen OA, Barker JJ, Brooks MA, Cheng RK, Toogood-Johnson I, Courtney SM, Brookfield FA, Yarnold CJ, Marston RW, Johnson PD, Johnsen SF, Palfrey JJ, Vaidya D, Erfan S, Ichihara O, Felicetti B, Palan S, Pedret-Dunn A, Schaertl S, Sternberger I, Ebneth A, Scheel A, Winkler D, Toledo-Sherman L, Beconi M, Macdonald D, Muñoz-Sanjuan I, Dominguez C, Wityak J.. (2012) Discovery and structure-activity relationship of potent and selective covalent inhibitors of transglutaminase 2 for Huntington's disease., 55 (3): [PMID:22224594] [10.1021/jm201310y] |
Source
Source(1):