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ID: ALA5283149
Max Phase: Preclinical
Molecular Formula: C54H68ClN9O11S2
Molecular Weight: 1118.78
Associated Items:
Representations
Canonical SMILES: Cc1ncsc1-c1ccc2c(c1)OCCOCCOC[C@@H](NC(=O)C[C@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)COCCOCCOCC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@H](O)C[C@H]1C(=O)NC2
Standard InChI: InChI=1S/C54H68ClN9O11S2/c1-31-33(3)77-53-46(31)47(35-10-12-38(55)13-11-35)59-41(50-62-61-34(4)64(50)53)24-44(66)58-39-27-72-17-14-70-16-19-74-29-45(67)60-49(54(5,6)7)52(69)63-26-40(65)23-42(63)51(68)56-25-37-9-8-36(48-32(2)57-30-76-48)22-43(37)75-21-20-71-15-18-73-28-39/h8-13,22,30,39-42,49,65H,14-21,23-29H2,1-7H3,(H,56,68)(H,58,66)(H,60,67)/t39-,40+,41+,42-,49+/m0/s1
Standard InChI Key: GMEHQGWGMMKWAX-NGMXXZSUSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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VHL Tchem Von Hippel-Lindau disease tumor suppressor (136 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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CWR22R (2180 Activities)
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MV4-11 (7307 Activities)
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Molecule Features
| 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 |
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: 1118.78 | Molecular Weight (Monoisotopic): 1117.4168 | 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: |
References
| 1. Zhou XL, Zhao F, Xu YT, Guan YY, Yu T, Zhang YZ, Duan YC, Zhao Y.. (2022) A comprehensive review of BET-targeting PROTACs for cancer therapy., 73 [PMID:36202064] [10.1016/j.bmc.2022.117033] |
Source
Source(1):