ID: ALA5267146
Chembl Id: CHEMBL5267146
Max Phase: Preclinical
Molecular Formula: C18H28BNO2S2
Molecular Weight: 365.37
Associated Items:
Canonical SMILES: CCN(CC)C(=S)SCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
Standard InChI: InChI=1S/C18H28BNO2S2/c1-7-20(8-2)16(23)24-13-14-9-11-15(12-10-14)19-21-17(3,4)18(5,6)22-19/h9-12H,7-8,13H2,1-6H3
Standard InChI Key: IEBGQPMAMUABMR-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 |
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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: 365.37 | Molecular Weight (Monoisotopic): 365.1655 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Maslah H, Skarbek C, Pethe S, Labruère R.. (2020) Anticancer boron-containing prodrugs responsive to oxidative stress from the tumor microenvironment., 207 [PMID:32858470] [10.1016/j.ejmech.2020.112670] |
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