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ID: ALA2296209
Max Phase: Preclinical
Molecular Formula: C20H13ClN4O2S
Molecular Weight: 408.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC(C#N)=Cc1ccc(OCCSc2nnc(-c3ccc(Cl)cc3)o2)cc1
Standard InChI: InChI=1S/C20H13ClN4O2S/c21-17-5-3-16(4-6-17)19-24-25-20(27-19)28-10-9-26-18-7-1-14(2-8-18)11-15(12-22)13-23/h1-8,11H,9-10H2
Standard InChI Key: TWTBJXYZGZIUTB-UHFFFAOYSA-N
Associated Targets(Human)
PTPN1 Tchem Protein-tyrosine phosphatase 1B (8528 Activities)
Associated Targets(non-human)
Ptpn1 Protein-tyrosine phosphatase 1B (270 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: 408.87 | Molecular Weight (Monoisotopic): 408.0448 | AlogP: 4.99 | #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: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.31 | Np Likeness Score: -1.89 |
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):