(2S,4R)-1-((S)-5-(2-acrylamido-5-methoxy-4-((4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl)amino)phenyl)-22-(tert-butyl)-2-methyl-12,20-dioxo-2,5,13,21-tetraazatricosan-23-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5207320

PubChem CID: 168296546

Max Phase: Preclinical

Molecular Formula: C63H84N12O7S

Molecular Weight: 1153.51

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(CCCCCCC(=O)NCCCCCCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C)CCN(C)C

Standard InChI:  InChI=1S/C63H84N12O7S/c1-10-55(77)68-49-36-50(70-62-65-31-29-48(69-62)47-40-73(8)51-22-18-17-21-46(47)51)54(82-9)37-52(49)74(34-33-72(6)7)32-20-14-12-15-23-56(78)64-30-19-13-11-16-24-57(79)71-59(63(3,4)5)61(81)75-39-45(76)35-53(75)60(80)66-38-43-25-27-44(28-26-43)58-42(2)67-41-83-58/h10,17-18,21-22,25-29,31,36-37,40-41,45,53,59,76H,1,11-16,19-20,23-24,30,32-35,38-39H2,2-9H3,(H,64,78)(H,66,80)(H,68,77)(H,71,79)(H,65,69,70)/t45-,53+,59-/m1/s1

Standard InChI Key:  UWPKPQXGEGLODQ-BDMCWMSBSA-N

Molfile:  

 
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Alternative Forms

1. Parent:

   

   ALA5207320

   ---

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: 1153.51

Molecular Weight (Monoisotopic): 1152.6307

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. Zhao HY, Wang HP, Mao YZ, Zhang H, Xin M, Xi XX, Lei H, Mao S, Li DH, Zhang SQ..  (2022)  Discovery of Potent PROTACs Targeting EGFR Mutants through the Optimization of Covalent EGFR Ligands.,  65  (6.0): [PMID:35254067] [10.1021/acs.jmedchem.1c01827]

Source

Source(1):

• Scientific Literature