ID: ALA5287963
Chembl Id: CHEMBL5287963
Max Phase: Preclinical
Molecular Formula: C16H14N3NaO3S
Molecular Weight: 327.37
Associated Items:
Canonical SMILES: Nc1ccc(/N=N/c2cccc(S(=O)(=O)O)c2)c2ccccc12.[NaH]
Standard InChI: InChI=1S/C16H13N3O3S.Na.H/c17-15-8-9-16(14-7-2-1-6-13(14)15)19-18-11-4-3-5-12(10-11)23(20,21)22;;/h1-10H,17H2,(H,20,21,22);;/b19-18+;;
Standard InChI Key: QMTHZTQFLVXPBR-BUFQOAPZSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 327.37 | Molecular Weight (Monoisotopic): 327.0678 | AlogP: 4.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.11 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.44 | CX Basic pKa: 2.64 | CX LogP: 3.46 | CX LogD: 1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -0.85 |
| 1. Wei J, Wang H, Zheng Q, Zhang J, Chen Z, Wang J, Ouyang L, Wang Y.. (2022) Recent research and development of inhibitors targeting sentrin-specific protease 1 for the treatment of cancers., 241 [PMID:35939992] [10.1016/j.ejmech.2022.114650] |
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