| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2146958
Max Phase: Preclinical
Molecular Formula: C16H10N2O3S
Molecular Weight: 310.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1/c(=C/c2ccc(O)c(O)c2)sc2nc3ccccc3n12
Standard InChI: InChI=1S/C16H10N2O3S/c19-12-6-5-9(7-13(12)20)8-14-15(21)18-11-4-2-1-3-10(11)17-16(18)22-14/h1-8,19-20H/b14-8-
Standard InChI Key: PZIZLKJGPGUSCJ-ZSOIEALJSA-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 |
|---|
Protein tyrosine phosphatase type IVA 1 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Protein-tyrosine phosphatase 4A3 173 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
GroEL/GroES 1042 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: 310.33 | Molecular Weight (Monoisotopic): 310.0412 | AlogP: 1.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 74.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.14 | CX Basic pKa: | CX LogP: 3.07 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: -1.08 |
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] |
| 2. Johnson SM, Sharif O, Mak PA, Wang HT, Engels IH, Brinker A, Schultz PG, Horwich AL, Chapman E.. (2014) A biochemical screen for GroEL/GroES inhibitors., 24 (3): [PMID:24418775] [10.1016/j.bmcl.2013.12.100] |
Source
Source(1):