N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-2-(8-(((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)-8-oxooctyl)-3-oxoisoindoline-5-carboxamide

ID: ALA5175606

Chembl Id: CHEMBL5175606

PubChem CID: 168276121

Max Phase: Preclinical

Molecular Formula: C54H66ClN7O7S

Molecular Weight: 992.68

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCN2Cc3ccc(C(=O)N[C@H]4C(C)(C)[C@H](Oc5ccc(C#N)c(Cl)c5)C4(C)C)cc3C2=O)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C54H66ClN7O7S/c1-32-44(70-31-58-32)34-17-15-33(16-18-34)28-57-47(66)42-25-38(63)30-62(42)49(68)45(52(2,3)4)59-43(64)14-12-10-9-11-13-23-61-29-37-20-19-35(24-40(37)48(61)67)46(65)60-50-53(5,6)51(54(50,7)8)69-39-22-21-36(27-56)41(55)26-39/h15-22,24,26,31,38,42,45,50-51,63H,9-14,23,25,28-30H2,1-8H3,(H,57,66)(H,59,64)(H,60,65)/t38-,42+,45-,50-,51-/m1/s1

Standard InChI Key:  LLTLEVZCYWQNET-FRKCVGOZSA-N

Alternative Forms

1. Parent:

   

   ALA5175606

   ---

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: 992.68

Molecular Weight (Monoisotopic): 991.4433

AlogP: 8.36

#Rotatable Bonds: 18

Polar Surface Area: 194.06

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.62

CX Basic pKa: 2.65

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 4

Heavy Atoms: 70

QED Weighted: 0.07

Np Likeness Score: -0.50

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