(2S,4R)-1-((S)-2-(12-(4-(4-((8-(3-acrylamidophenyl)-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)-12-oxododecanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4744550

PubChem CID: 162648788

Max Phase: Preclinical

Molecular Formula: C62H77N11O8S

Molecular Weight: 1136.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C(=O)CCCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4OC)nc32)c1

Standard InChI:  InChI=1S/C62H77N11O8S/c1-8-52(75)66-44-18-17-19-46(33-44)73-55(78)32-40(2)48-37-64-61(69-58(48)73)67-49-27-26-45(34-51(49)81-7)70-28-30-71(31-29-70)54(77)21-16-14-12-10-9-11-13-15-20-53(76)68-57(62(4,5)6)60(80)72-38-47(74)35-50(72)59(79)63-36-42-22-24-43(25-23-42)56-41(3)65-39-82-56/h8,17-19,22-27,32-34,37,39,47,50,57,74H,1,9-16,20-21,28-31,35-36,38H2,2-7H3,(H,63,79)(H,66,75)(H,68,76)(H,64,67,69)/t47-,50+,57-/m1/s1

Standard InChI Key:  GSUQPNOGNRJJQO-YTFMVYPUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744550

   ---

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: 1136.43

Molecular Weight (Monoisotopic): 1135.5677

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. Zhang X,Xu F,Tong L,Zhang T,Xie H,Lu X,Ren X,Ding K.  (2020)  Design and synthesis of selective degraders of EGFR mutant.,  192  [PMID:32171162] [10.1016/j.ejmech.2020.112199]

Source

Source(1):

• Scientific Literature