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ID: ALA2086543
Max Phase: Preclinical
Molecular Formula: C19H21N5O5S
Molecular Weight: 431.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1ncc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cn1
Standard InChI: InChI=1S/C19H21N5O5S/c1-2-17(25)22-18-20-12-16(13-21-18)30(27,28)24-10-8-23(9-11-24)19(26)29-14-15-6-4-3-5-7-15/h2-7,12-13H,1,8-11,14H2,(H,20,21,22,25)
Standard InChI Key: ONNVHVICSXSMQR-UHFFFAOYSA-N
Associated Targets(Human)
Protein-glutamine glutamyltransferase E 94 Activities
Protein-glutamine gamma-glutamyltransferase 1221 Activities
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Protein-glutamine gamma-glutamyltransferase K 164 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: 431.47 | Molecular Weight (Monoisotopic): 431.1263 | AlogP: 1.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 121.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.98 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: 1.19 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.41 |
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):