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ID: ALA2086539
Max Phase: Preclinical
Molecular Formula: C20H22N4O5S
Molecular Weight: 430.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
Standard InChI: InChI=1S/C20H22N4O5S/c1-2-19(25)22-18-9-8-17(14-21-18)30(27,28)24-12-10-23(11-13-24)20(26)29-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,21,22,25)
Standard InChI Key: JGPPRCIHMLKESF-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: 430.49 | Molecular Weight (Monoisotopic): 430.1311 | AlogP: 1.85 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 0.99 | CX LogP: 1.82 | CX LogD: 1.82 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.63 |
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):