ID: ALA5275791
Chembl Id: CHEMBL5275791
Max Phase: Preclinical
Molecular Formula: C20H18Cl2N4O4S2
Molecular Weight: 513.43
Associated Items:
Canonical SMILES: CN(C)CCOc1ccc(NC(=O)c2cc([N+](=O)[O-])c(Sc3c(Cl)cncc3Cl)s2)cc1
Standard InChI: InChI=1S/C20H18Cl2N4O4S2/c1-25(2)7-8-30-13-5-3-12(4-6-13)24-19(27)17-9-16(26(28)29)20(31-17)32-18-14(21)10-23-11-15(18)22/h3-6,9-11H,7-8H2,1-2H3,(H,24,27)
Standard InChI Key: CMVAUDUHORHIDN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 513.43 | Molecular Weight (Monoisotopic): 512.0147 | AlogP: 5.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 97.60 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 8.77 | CX LogP: 5.12 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -1.64 |
| 1. Li P, Liu HM.. (2020) Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors., 191 [PMID:32092586] [10.1016/j.ejmech.2020.112107] |
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