N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-2-(11-(((S)-1-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl)amino)-11-oxoundecyl)-1-oxoisoindoline-5-carboxamide

ID: ALA5177909

Chembl Id: CHEMBL5177909

PubChem CID: 168273708

Max Phase: Preclinical

Molecular Formula: C57H72ClN7O7S

Molecular Weight: 1034.76

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN2Cc3cc(C(=O)N[C@H]4C(C)(C)[C@H](Oc5ccc(C#N)c(Cl)c5)C4(C)C)ccc3C2=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C57H72ClN7O7S/c1-35-47(73-34-61-35)37-20-18-36(19-21-37)31-60-50(69)45-28-41(66)33-65(45)52(71)48(55(2,3)4)62-46(67)17-15-13-11-9-10-12-14-16-26-64-32-40-27-38(23-25-43(40)51(64)70)49(68)63-53-56(5,6)54(57(53,7)8)72-42-24-22-39(30-59)44(58)29-42/h18-25,27,29,34,41,45,48,53-54,66H,9-17,26,28,31-33H2,1-8H3,(H,60,69)(H,62,67)(H,63,68)/t41-,45+,48-,53-,54-/m1/s1

Standard InChI Key:  NZNGUAXRVKWIRC-YXYXOSFRSA-N

Alternative Forms

1. Parent:

   

   ALA5177909

   ---

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: 1034.76

Molecular Weight (Monoisotopic): 1033.4902

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. Guo L, Zhou Y, Nie X, Zhang Z, Zhang Z, Li C, Wang T, Tang W..  (2022)  A platform for the rapid synthesis of proteolysis targeting chimeras (Rapid-TAC) under miniaturized conditions.,  236  [PMID:35397401] [10.1016/j.ejmech.2022.114317]

Source

Source(1):

• Scientific Literature