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ID: ALA2086537
Max Phase: Preclinical
Molecular Formula: C23H29N3O3S
Molecular Weight: 427.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(CCCCc3ccccc3)CC2)cc1
Standard InChI: InChI=1S/C23H29N3O3S/c1-2-23(27)24-21-11-13-22(14-12-21)30(28,29)26-18-16-25(17-19-26)15-7-6-10-20-8-4-3-5-9-20/h2-5,8-9,11-14H,1,6-7,10,15-19H2,(H,24,27)
Standard InChI Key: WOFVKXAEDONAOH-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: 427.57 | Molecular Weight (Monoisotopic): 427.1930 | AlogP: 3.14 | #Rotatable Bonds: 9 |
| 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: 6.83 | CX LogP: 3.77 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.44 |
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):