(2S,4R)-1-((S)-2-(10-(4-(4-((8-(3-acrylamidophenyl)-5-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)-3-methoxyphenyl)piperazin-1-yl)decanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4780065

PubChem CID: 162663717

Max Phase: Preclinical

Molecular Formula: C60H75N11O7S

Molecular Weight: 1094.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(CCCCCCCCCC(=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/C60H75N11O7S/c1-8-51(73)64-43-17-16-18-45(32-43)71-53(75)31-39(2)47-36-62-59(67-56(47)71)65-48-25-24-44(33-50(48)78-7)69-29-27-68(28-30-69)26-15-13-11-9-10-12-14-19-52(74)66-55(60(4,5)6)58(77)70-37-46(72)34-49(70)57(76)61-35-41-20-22-42(23-21-41)54-40(3)63-38-79-54/h8,16-18,20-25,31-33,36,38,46,49,55,72H,1,9-15,19,26-30,34-35,37H2,2-7H3,(H,61,76)(H,64,73)(H,66,74)(H,62,65,67)/t46-,49+,55-/m1/s1

Standard InChI Key:  WWVCWKWNVMYOAL-CKCQHBCRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4780065

   ---

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: 1094.40

Molecular Weight (Monoisotopic): 1093.5572

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