(2S,4R)-1-((2S)-2-(5-(6-(2-((6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)acetamido)-1-oxoisoindolin-2-yl)pentanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide

ID: ALA5176305

PubChem CID: 168276146

Max Phase: Preclinical

Molecular Formula: C54H59ClN10O6S2

Molecular Weight: 1043.72

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCN2Cc3ccc(NC(=O)C[C@@H]4N=C(c5ccc(Cl)cc5)c5c(sc(C)c5C)-n5c(C)nnc54)cc3C2=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H59ClN10O6S2/c1-29-31(3)73-53-45(29)46(34-15-18-37(55)19-16-34)59-41(49-62-61-32(4)65(49)53)24-44(68)58-38-20-17-36-26-63(51(70)40(36)22-38)21-9-8-10-43(67)60-48(54(5,6)7)52(71)64-27-39(66)23-42(64)50(69)56-25-33-11-13-35(14-12-33)47-30(2)57-28-72-47/h11-20,22,28,39,41-42,48,66H,8-10,21,23-27H2,1-7H3,(H,56,69)(H,58,68)(H,60,67)/t39-,41+,42+,48-/m1/s1

Standard InChI Key:  GVTSOAGEJROCDT-NMNKMPBPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5176305

   ---

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: 1043.72

Molecular Weight (Monoisotopic): 1042.3749

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