ID: ALA5291429
Chembl Id: CHEMBL5291429
Max Phase: Preclinical
Molecular Formula: C12H6Cl2N6OS2
Molecular Weight: 385.26
Associated Items:
Canonical SMILES: O=C(Nc1cnccn1)c1nnc(Sc2c(Cl)cncc2Cl)s1
Standard InChI: InChI=1S/C12H6Cl2N6OS2/c13-6-3-16-4-7(14)9(6)22-12-20-19-11(23-12)10(21)18-8-5-15-1-2-17-8/h1-5H,(H,17,18,21)
Standard InChI Key: RDJFHTLZSZHENW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 385.26 | Molecular Weight (Monoisotopic): 383.9422 | AlogP: 3.43 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.29 | CX Basic pKa: 1.06 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: -1.98 |
| 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] |
Source(1):
