| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4530348
Max Phase: Preclinical
Molecular Formula: C31H27BrN2O3S
Molecular Weight: 587.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(C(=O)NCCN2C(=O)c3cccc4c(Sc5ccc(Br)cc5)ccc(c34)C2=O)cc1
Standard InChI: InChI=1S/C31H27BrN2O3S/c1-31(2,3)20-9-7-19(8-10-20)28(35)33-17-18-34-29(36)24-6-4-5-23-26(16-15-25(27(23)24)30(34)37)38-22-13-11-21(32)12-14-22/h4-16H,17-18H2,1-3H3,(H,33,35)
Standard InChI Key: FDTLPRMIVMUNSD-UHFFFAOYSA-N
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
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MCL1 Tchem MCL1/Protein cereblon (136 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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BCL2 Tclin Protein cereblon/Apoptosis regulator Bcl-2 (74 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NCI-H23 (49055 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 587.54 | Molecular Weight (Monoisotopic): 586.0926 | AlogP: 7.08 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.29 | CX LogD: 7.29 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -1.29 |
References
| 1. Wang Z, He N, Guo Z, Niu C, Song T, Guo Y, Cao K, Wang A, Zhu J, Zhang X, Zhang Z.. (2019) Proteolysis Targeting Chimeras for the Selective Degradation of Mcl-1/Bcl-2 Derived from Nonselective Target Binding Ligands., 62 (17): [PMID:31389699] [10.1021/acs.jmedchem.9b00919] |
| 2. Liu T, Wu Z, He Y, Xiao Y, Xia C.. (2020) Single and dual target inhibitors based on Bcl-2: Promising anti-tumor agents for cancer therapy., 201 [PMID:32563811] [10.1016/j.ejmech.2020.112446] |
Source
Source(1):