(2S,4R)-1-((S)-2-(7-(4-(6-((2-((4-fluorophenyl)amino)-4-(4-(hydroxymethyl)piperidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl)amino)pyridin-3-yl)piperazin-1-yl)heptanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA4789790

PubChem CID: 162669709

Max Phase: Preclinical

Molecular Formula: C57H72FN13O5S

Molecular Weight: 1070.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCN2CCN(c3ccc(Nc4cc5c(N6CCC(CO)CC6)nc(Nc6ccc(F)cc6)nc5cn4)nc3)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H72FN13O5S/c1-37-51(77-36-62-37)40-12-10-38(11-13-40)31-61-54(75)47-29-44(73)34-71(47)55(76)52(57(2,3)4)66-50(74)9-7-5-6-8-22-68-25-27-69(28-26-68)43-18-19-48(59-32-43)65-49-30-45-46(33-60-49)64-56(63-42-16-14-41(58)15-17-42)67-53(45)70-23-20-39(35-72)21-24-70/h10-19,30,32-33,36,39,44,47,52,72-73H,5-9,20-29,31,34-35H2,1-4H3,(H,61,75)(H,66,74)(H,59,60,65)(H,63,64,67)/t44-,47+,52-/m1/s1

Standard InChI Key:  LCTCXOPSLJEXKE-FEDPBZRBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789790

   ---

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: 1070.35

Molecular Weight (Monoisotopic): 1069.5484

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 H,Zhao HY,Xi XX,Liu YJ,Xin M,Mao S,Zhang JJ,Lu AX,Zhang SQ.  (2020)  Discovery of potent epidermal growth factor receptor (EGFR) degraders by proteolysis targeting chimera (PROTAC).,  189  [PMID:31951960] [10.1016/j.ejmech.2020.112061]

Source

Source(1):

• Scientific Literature