| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2296211
Max Phase: Preclinical
Molecular Formula: C21H16N4O2S
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(SCCOc3ccc(C=C(C#N)C#N)cc3)o2)cc1
Standard InChI: InChI=1S/C21H16N4O2S/c1-15-2-6-18(7-3-15)20-24-25-21(27-20)28-11-10-26-19-8-4-16(5-9-19)12-17(13-22)14-23/h2-9,12H,10-11H2,1H3
Standard InChI Key: XEMVHRGBDDHGGX-UHFFFAOYSA-N
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Associated Targets(non-human)
Ptpn1 Protein-tyrosine phosphatase 1B (270 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: 388.45 | Molecular Weight (Monoisotopic): 388.0994 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.79 |
References
| 1. Deora GS, Karthikeyan C, Moorthy NSHN, Rathore V, Rawat AK, Tamrakar AK, Srivastava AK, Trivedi P. (2013) Design, synthesis and biological evaluation of novel arylidine-malononitrile derivatives as non-carboxylic inhibitors of protein tyrosine phosphatase 1B, 22 (11): [10.1007/s00044-013-0528-1] |
Source
Source(1):