N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-2-((S)-13-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1-carbonyl)-14,14-dimethyl-11-oxo-3,6,9-trioxa-12-azapentadecyl)-1-oxoisoindoline-5-carboxamide

ID: ALA5176830

Chembl Id: CHEMBL5176830

PubChem CID: 168276549

Max Phase: Preclinical

Molecular Formula: C54H66ClN7O10S

Molecular Weight: 1040.68

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCN2Cc3cc(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/C54H66ClN7O10S/c1-32-44(73-31-58-32)34-11-9-33(10-12-34)27-57-47(66)42-24-38(63)29-62(42)49(68)45(52(2,3)4)59-43(64)30-71-22-21-70-20-19-69-18-17-61-28-37-23-35(14-16-40(37)48(61)67)46(65)60-50-53(5,6)51(54(50,7)8)72-39-15-13-36(26-56)41(55)25-39/h9-16,23,25,31,38,42,45,50-51,63H,17-22,24,27-30H2,1-8H3,(H,57,66)(H,59,64)(H,60,65)/t38-,42+,45-,50-,51-/m1/s1

Standard InChI Key:  DESABOFICZMKIC-FRKCVGOZSA-N

Alternative Forms

1. Parent:

   

   ALA5176830

   ---

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: 1040.68

Molecular Weight (Monoisotopic): 1039.4280

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