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ID: ALA2146956
Max Phase: Preclinical
Molecular Formula: C16H9N7S
Molecular Weight: 331.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc2nc(-c3nnc4sc(-c5cnccn5)nn34)ccc2c1
Standard InChI: InChI=1S/C16H9N7S/c1-2-4-11-10(3-1)5-6-12(19-11)14-20-21-16-23(14)22-15(24-16)13-9-17-7-8-18-13/h1-9H
Standard InChI Key: KQJKZLUDTONJRT-UHFFFAOYSA-N
Associated Targets(Human)
PTPsigma-(Brain) 14 Activities
Dual specificity protein phosphatase 4 7 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein tyrosine phosphatase type IVA 1 47 Activities
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Protein-tyrosine phosphatase 4A3 173 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: 331.36 | Molecular Weight (Monoisotopic): 331.0640 | AlogP: 2.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.25 | CX LogP: 2.37 | CX LogD: 2.37 |
| Aromatic Rings: 5 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -2.28 |
References
| 1. Park H, Chien PN, Ryu SE.. (2012) Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening., 22 (20): [PMID:22989533] [10.1016/j.bmcl.2012.08.081] |
Source
Source(1):