| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2282786
Max Phase: Preclinical
Molecular Formula: C16H13N3O3S
Molecular Weight: 327.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2ccccc2[nH]1)Nc1cccc(C(=O)O)c1
Standard InChI: InChI=1S/C16H13N3O3S/c20-14(17-11-5-3-4-10(8-11)15(21)22)9-23-16-18-12-6-1-2-7-13(12)19-16/h1-8H,9H2,(H,17,20)(H,18,19)(H,21,22)
Standard InChI Key: XFQXWICQPYLELC-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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Rattus norvegicus (775804 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: 327.37 | Molecular Weight (Monoisotopic): 327.0678 | AlogP: 2.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.08 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 4.38 | CX LogP: 2.12 | CX LogD: -0.36 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -2.08 |
References
| 1. Joshi P, Deora GS, Rathore V, Tanwar O, Rawat AK, Srivastava AK, Jain D. (2013) Identification of ZINC02765569: a potent inhibitor of PTP1B by vHTS, 22 (1): [10.1007/s00044-012-0007-0] |
| 2. Joshi P, Deora GS, Rathore V, Rawat AK, Srivastava AK, Jain D. (2013) Molecular modeling and synthesis of ZINC02765569 derivatives as protein tyrosine phosphatase 1B inhibitors: lead optimization study, 22 (4): [10.1007/s00044-012-0165-0] |
| 3. Rakse M, Karthikeyan C, Deora GS, Moorthy NS, Rathore V, Rawat AK, Srivastava AK, Trivedi P.. (2013) Design, synthesis and molecular modelling studies of novel 3-acetamido-4-methyl benzoic acid derivatives as inhibitors of protein tyrosine phosphatase 1B., 70 [PMID:24185377] [10.1016/j.ejmech.2013.10.030] |
Source
Source(1):