| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1162431
Max Phase: Preclinical
Molecular Formula: C21H22N4O4S
Molecular Weight: 426.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc1
Standard InChI: InChI=1S/C21H22N4O4S/c1-14-12-15(2)23-21(22-14)25-30(27,28)19-10-6-17(7-11-19)24-20(26)13-16-4-8-18(29-3)9-5-16/h4-12H,13H2,1-3H3,(H,24,26)(H,22,23,25)
Standard InChI Key: GPOHTTTVVGUENF-UHFFFAOYSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Trans-sialidase (51 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 426.50 | Molecular Weight (Monoisotopic): 426.1362 | AlogP: 3.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.88 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: 1.90 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -1.66 |
References
| 1. Neres J, Brewer ML, Ratier L, Botti H, Buschiazzo A, Edwards PN, Mortenson PN, Charlton MH, Alzari PM, Frasch AC, Bryce RA, Douglas KT.. (2009) Discovery of novel inhibitors of Trypanosoma cruzi trans-sialidase from in silico screening., 19 (3): [PMID:19144516] [10.1016/j.bmcl.2008.12.065] |
| 2. PubChem BioAssay data set, |
Source
Source(2):