N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-2-((S)-16-((2S,4R)-4-hydroxy-2-((4-(4-methylthiazol-5-yl)benzyl)carbamoyl)pyrrolidine-1-carbonyl)-17,17-dimethyl-14-oxo-3,6,9,12-tetraoxa-15-azaoctadecyl)-1-oxoisoindoline-5-carboxamide

ID: ALA5174344

Chembl Id: CHEMBL5174344

PubChem CID: 168273551

Max Phase: Preclinical

Molecular Formula: C56H70ClN7O11S

Molecular Weight: 1084.73

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCOCCN2Cc3cc(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/C56H70ClN7O11S/c1-34-46(76-33-60-34)36-11-9-35(10-12-36)29-59-49(68)44-26-40(65)31-64(44)51(70)47(54(2,3)4)61-45(66)32-74-24-23-73-22-21-72-20-19-71-18-17-63-30-39-25-37(14-16-42(39)50(63)69)48(67)62-52-55(5,6)53(56(52,7)8)75-41-15-13-38(28-58)43(57)27-41/h9-16,25,27,33,40,44,47,52-53,65H,17-24,26,29-32H2,1-8H3,(H,59,68)(H,61,66)(H,62,67)/t40-,44+,47-,52-,53-/m1/s1

Standard InChI Key:  PYHCZHQDRGYTAE-FDUHLIJQSA-N

Alternative Forms

1. Parent:

   

   ALA5174344

   ---

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: 1084.73

Molecular Weight (Monoisotopic): 1083.4543

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