N2-((S)-1-cyclohexyl-2-(((S)-1-((1S,3aR,6aS)-1-(((S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)carbamoyl)hexahydrocyclopenta[c]pyrrol-2(1H)-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-2-oxoethyl)-N5-(2-(2-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinolin-5-yl)oxy)ethoxy)ethoxy)ethyl)pyrazine-2,5-dicarboxamide

ID: ALA5184599

Chembl Id: CHEMBL5184599

PubChem CID: 162474796

Max Phase: Preclinical

Molecular Formula: C60H76N10O14

Molecular Weight: 1161.32

Names and Identifiers

Canonical SMILES:  CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnc(C(=O)NCCOCCOCCOc2cc3c4c(cccc4c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)cn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1

Standard InChI:  InChI=1S/C60H76N10O14/c1-5-11-41(49(72)56(78)64-36-18-19-36)65-55(77)48-38-16-10-15-35(38)32-69(48)59(81)50(60(2,3)4)68-54(76)47(33-12-7-6-8-13-33)67-52(74)43-31-62-42(30-63-43)51(73)61-22-23-82-24-25-83-26-27-84-37-28-34-14-9-17-39-46(34)40(29-37)58(80)70(57(39)79)44-20-21-45(71)66-53(44)75/h9,14,17,28-31,33,35-36,38,41,44,47-48,50H,5-8,10-13,15-16,18-27,32H2,1-4H3,(H,61,73)(H,64,78)(H,65,77)(H,67,74)(H,68,76)(H,66,71,75)/t35-,38-,41-,44?,47-,48-,50+/m0/s1

Standard InChI Key:  YZNSNVPSBDWZBQ-LNWDVATRSA-N

Alternative Forms

1. Parent:

   

   ALA5184599

   ---

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

Calculated Properties

Molecular Weight: 1161.32

Molecular Weight (Monoisotopic): 1160.5542

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References

1. Zeng S, Huang W, Zheng X, Liyan Cheng, Zhang Z, Wang J, Shen Z..  (2021)  Proteolysis targeting chimera (PROTAC) in drug discovery paradigm: Recent progress and future challenges.,  210  [PMID:33160761] [10.1016/j.ejmech.2020.112981]

2. Su J, Zhai Q, Wei D..  (2022)  Recent advancement in small molecules as HCV inhibitors.,  60  [PMID:35278819] [10.1016/j.bmc.2022.116699]

3. Yan J, Li T, Miao Z, Wang P, Sheng C, Zhuang C..  (2022)  Homobivalent, Trivalent, and Covalent PROTACs: Emerging Strategies for Protein Degradation.,  65  (13.0): [PMID:35763424] [10.1021/acs.jmedchem.2c00728]

Source

Source(1):

• Scientific Literature