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ID: ALA4169380
Max Phase: Preclinical
Molecular Formula: C23H15BrN2O3S
Molecular Weight: 479.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#CC1=C(NCCC(=O)O)c2ccc(Sc3ccc(Br)cc3)c3cccc(c23)C1=O
Standard InChI: InChI=1S/C23H15BrN2O3S/c24-13-4-6-14(7-5-13)30-19-9-8-16-21-15(19)2-1-3-17(21)23(29)18(12-25)22(16)26-11-10-20(27)28/h1-9,26H,10-11H2,(H,27,28)
Standard InChI Key: FWJMOAWZSBQTJU-UHFFFAOYSA-N
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
MCL1 Tchem MCL1/Protein cereblon (136 Activities)
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BCL2 Tclin Protein cereblon/Apoptosis regulator Bcl-2 (74 Activities)
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BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 479.36 | Molecular Weight (Monoisotopic): 477.9987 | AlogP: 5.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.19 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.81 | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 0.94 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.82 |
References
| 1. Wan Y, Dai N, Tang Z, Fang H.. (2018) Small-molecule Mcl-1 inhibitors: Emerging anti-tumor agents., 146 [PMID:29407973] [10.1016/j.ejmech.2018.01.076] |
| 2. 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] |
| 3. Wang Z,Song T,Guo Z,Cao K,Chen C,Feng Y,Wang H,Yin F,Zhou S,Dai J,Zhang Z. (2020) Targeting the Allosteric Pathway That Interconnects the Core-Functional Scaffold and the Distal Phosphorylation Sites for Specific Dephosphorylation of Bcl-2., 63 (22): [PMID:33197310] [10.1021/acs.jmedchem.0c01290] |
Source
Source(1):