N-((1r,3r)-3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl)-2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindoline-5-carboxamide

ID: ALA5198717

Chembl Id: CHEMBL5198717

PubChem CID: 168287772

Max Phase: Preclinical

Molecular Formula: C29H29ClN4O5

Molecular Weight: 549.03

Names and Identifiers

Canonical SMILES:  CC1(C)[C@H](NC(=O)c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)C(C)(C)[C@H]1Oc1ccc(C#N)c(Cl)c1

Standard InChI:  InChI=1S/C29H29ClN4O5/c1-28(2)26(29(3,4)27(28)39-18-7-5-16(13-31)20(30)12-18)33-23(36)15-6-8-19-17(11-15)14-34(25(19)38)21-9-10-22(35)32-24(21)37/h5-8,11-12,21,26-27H,9-10,14H2,1-4H3,(H,33,36)(H,32,35,37)/t21?,26-,27-

Standard InChI Key:  YQUKQEWTCSXPRJ-STDLKTTLSA-N

Alternative Forms

1. Parent:

   

   ALA5198717

   ---

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: 549.03

Molecular Weight (Monoisotopic): 548.1826

AlogP: 3.58

#Rotatable Bonds: 5

Polar Surface Area: 128.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.61

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.55

Np Likeness Score: -0.28

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