| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1162148
Max Phase: Preclinical
Molecular Formula: C16H10N2O6S4
Molecular Weight: 454.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(O)c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)O
Standard InChI: InChI=1S/C16H10N2O6S4/c19-27(20,21)15-7-13(17-9-25)5-3-11(15)1-2-12-4-6-14(18-10-26)8-16(12)28(22,23)24/h1-8H,(H,19,20,21)(H,22,23,24)/b2-1+
Standard InChI Key: YSCNMFDFYJUPEF-OWOJBTEDSA-N
Associated Targets(Human)
Cell cycle checkpoint protein RAD1 6 Activities
Associated Targets(non-human)
Caenorhabditis elegans 1055 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Meloidogyne incognita 862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Heterorhabditis bacteriophora 7 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Properties
| Molecular Weight: 454.53 | Molecular Weight (Monoisotopic): 453.9422 | AlogP: 3.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 133.46 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -3.23 | CX Basic pKa: | CX LogP: 1.51 | CX LogD: -0.03 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -0.27 |
References
| 1. Cui X, Vlahakis JZ, Crandall IE, Szarek WA.. (2008) Anti-Plasmodium activity of tetrazolium salts., 16 (4): [PMID:18078758] [10.1016/j.bmc.2007.11.005] |
| 2. Boina DR, Lewis EE, Bloomquist JR.. (2008) Nematicidal activity of anion transport blockers against Meloidogyne incognita, Caenorhabditis elegans and Heterorhabditis bacteriophora., 64 (6): [PMID:18407564] [10.1002/ps.1591] |
| 3. Huang F, Mazin AV.. (2014) Targeting the homologous recombination pathway by small molecule modulators., 24 (14): [PMID:24856061] [10.1016/j.bmcl.2014.04.088] |
Source
Source(1):