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ID: ALA2086536
Max Phase: Preclinical
Molecular Formula: C22H27N3O3S
Molecular Weight: 413.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C22H27N3O3S/c1-2-22(26)23-20-10-12-21(13-11-20)29(27,28)25-17-15-24(16-18-25)14-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-13H,1,6,9,14-18H2,(H,23,26)
Standard InChI Key: OIUUTPUOELKWEI-UHFFFAOYSA-N
Associated Targets(Human)
Protein-glutamine gamma-glutamyltransferase 1221 Activities
Protein-glutamine gamma-glutamyltransferase K 164 Activities
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Protein-glutamine glutamyltransferase E 94 Activities
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Coagulation factor XIII 223 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: 413.54 | Molecular Weight (Monoisotopic): 413.1773 | AlogP: 2.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.72 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.73 | CX Basic pKa: 6.73 | CX LogP: 3.33 | CX LogD: 3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.54 |
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):