N2-(4-(((2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl)amino)benzoyl)-N5-((1-(5-(((3R,5S)-1-((S)-2-(11-((3-((3,4-difluoro-2-((2-fluoro-4-iodophenyl)amino)benzamido)oxy)propyl)amino)undecanamido)-3,3-dimethylbutanoyl)-5-(((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)carbamoyl)pyrrolidin-3-yl)oxy)-5-oxopentyl)-1H-1,2,3-triazol-4-yl)methyl)-L-glutamine

ID: ALA5175345

Chembl Id: CHEMBL5175345

PubChem CID: 164602873

Max Phase: Preclinical

Molecular Formula: C77H94F3IN18O12S

Molecular Weight: 1679.68

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](OC(=O)CCCCn3cc(CNC(=O)CC[C@H](NC(=O)c4ccc(NCc5cnc6nc(N)[nH]c(=O)c6n5)cc4)C(=O)O)nn3)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNCCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C77H94F3IN18O12S/c1-45(47-19-21-48(22-20-47)67-46(2)87-44-112-67)88-72(105)60-38-54(111-63(102)18-13-15-35-98-42-53(95-97-98)41-85-61(100)32-31-59(75(108)109)91-70(103)49-23-26-51(27-24-49)84-39-52-40-86-69-66(89-52)73(106)94-76(82)93-69)43-99(60)74(107)68(77(3,4)5)92-62(101)17-12-10-8-6-7-9-11-14-33-83-34-16-36-110-96-71(104)55-28-29-56(78)64(80)65(55)90-58-30-25-50(81)37-57(58)79/h19-30,37,40,42,44-45,54,59-60,68,83-84,90H,6-18,31-36,38-39,41,43H2,1-5H3,(H,85,100)(H,88,105)(H,91,103)(H,92,101)(H,96,104)(H,108,109)(H3,82,86,93,94,106)/t45-,54+,59-,60-,68+/m0/s1

Standard InChI Key:  XPXBOJCDLYUMCO-WXWGOGOJSA-N

Alternative Forms

1. Parent:

   

   ALA5175345

   ---

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: 1679.68

Molecular Weight (Monoisotopic): 1678.6016

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References

1. Wang C, Zhang Y, Wang J, Xing D..  (2022)  VHL-based PROTACs as potential therapeutic agents: Recent progress and perspectives.,  227  [PMID:34656901] [10.1016/j.ejmech.2021.113906]

2. 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