(2S,4R)-1-((2S)-2-(4-(4-((2-(6-((4-((3-Chloro-4-fluorophenyl)amino)-7-methoxyquinazolin-6-yl)oxy)hexanamido)-3-((6-(4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-yl)-6-oxohexyl)amino)-3-oxopropoxy)methyl)-1H-1,2,3-triazol-1-yl)butanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5091890

Chembl Id: CHEMBL5091890

PubChem CID: 166634704

Max Phase: Preclinical

Molecular Formula: C79H91ClF2N16O12S

Molecular Weight: 1562.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NC(COCc1cn(CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)nn1)C(=O)NCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1

Standard InChI:  InChI=1S/C79H91ClF2N16O12S/c1-48-71(111-47-87-48)51-23-20-49(21-24-51)41-84-76(105)65-38-54(99)43-98(65)78(107)72(79(2,3)4)90-69(101)18-14-29-97-42-53(91-94-97)44-109-45-64(89-68(100)17-8-7-13-34-110-67-39-58-62(40-66(67)108-5)85-46-86-73(58)88-52-25-27-61(82)59(80)37-52)75(104)83-28-12-6-9-19-70(102)95-30-32-96(33-31-95)77(106)57-35-50(22-26-60(57)81)36-63-55-15-10-11-16-56(55)74(103)93-92-63/h10-11,15-16,20-27,35,37,39-40,42,46-47,54,64-65,72,99H,6-9,12-14,17-19,28-34,36,38,41,43-45H2,1-5H3,(H,83,104)(H,84,105)(H,89,100)(H,90,101)(H,93,103)(H,85,86,88)/t54-,64?,65+,72-/m1/s1

Standard InChI Key:  VCVPMJJSSIKMNU-WVLWANPTSA-N

Alternative Forms

1. Parent:

   

   ALA5091890

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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

Calculated Properties

Molecular Weight: 1562.21

Molecular Weight (Monoisotopic): 1560.6380

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References

1. Zheng M, Huo J, Gu X, Wang Y, Wu C, Zhang Q, Wang W, Liu Y, Liu Y, Zhou X, Chen L, Zhou Y, Li H..  (2021)  Rational Design and Synthesis of Novel Dual PROTACs for Simultaneous Degradation of EGFR and PARP.,  64  (11.0): [PMID:34038131] [10.1021/acs.jmedchem.1c00649]

Source

Source(1):

• Scientific Literature