| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287377
Max Phase: Preclinical
Molecular Formula: C21H16N6O4S
Molecular Weight: 448.46
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2cn(CC(=O)Nc3nc4ccccc4s3)nn2)c2cc(C(=O)O)c(O)cc21
Standard InChI: InChI=1S/C21H16N6O4S/c1-26-8-13(11-6-12(20(30)31)17(28)7-16(11)26)15-9-27(25-24-15)10-19(29)23-21-22-14-4-2-3-5-18(14)32-21/h2-9,28H,10H2,1H3,(H,30,31)(H,22,23,29)
Standard InChI Key: VOOBHNLRKAMWSH-UHFFFAOYSA-N
Associated Targets(Human)
PTPN11 Tchem Protein-tyrosine phosphatase 2C (2297 Activities)
PTPN6 Tchem Protein-tyrosine phosphatase 1C (687 Activities)
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PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 448.46 | Molecular Weight (Monoisotopic): 448.0954 | AlogP: 3.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 135.16 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.37 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 0.54 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -1.75 |
References
| 1. Zhang J, Zhang Y, Qu B, Yang H, Hu S, Dong X.. (2021) If small molecules immunotherapy comes, can the prime be far behind?, 218 [PMID:33773287] [10.1016/j.ejmech.2021.113356] |
Source
Source(1):