| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2420113
Max Phase: Preclinical
Molecular Formula: C13H14N4O6S
Molecular Weight: 354.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=S)N/N=C(\COC(=O)CCC(=O)O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H14N4O6S/c14-13(24)16-15-10(7-23-12(20)6-5-11(18)19)8-1-3-9(4-2-8)17(21)22/h1-4H,5-7H2,(H,18,19)(H3,14,16,24)/b15-10+
Standard InChI Key: VNXBTMDXSKKCLJ-XNTDXEJSSA-N
Associated Targets(non-human)
Cruzipain 33337 Activities
Trypanosoma cruzi 99888 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 |
|---|
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: 354.34 | Molecular Weight (Monoisotopic): 354.0634 | AlogP: 0.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 157.15 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 0.48 | CX LogP: 0.90 | CX LogD: -2.47 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.20 | Np Likeness Score: -1.21 |
References
| 1. Blau L, Menegon RF, Trossini GH, Molino JV, Vital DG, Cicarelli RM, Passerini GD, Bosquesi PL, Chin CM.. (2013) Design, synthesis and biological evaluation of new aryl thiosemicarbazone as antichagasic candidates., 67 [PMID:23851115] [10.1016/j.ejmech.2013.04.022] |
Source
Source(1):