3-(tert-Butyl)-5-(1-(2,5-dimethoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxamido)phenyl(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)glycinate

ID: ALA5205527

Chembl Id: CHEMBL5205527

PubChem CID: 168297166

Max Phase: Preclinical

Molecular Formula: C37H37N7O9

Molecular Weight: 723.74

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(OC(=O)CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc(C(C)(C)C)c3)c2C)c1

Standard InChI:  InChI=1S/C37H37N7O9/c1-19-32(41-42-44(19)27-17-22(51-5)10-12-28(27)52-6)34(48)39-21-14-20(37(2,3)4)15-23(16-21)53-30(46)18-38-25-9-7-8-24-31(25)36(50)43(35(24)49)26-11-13-29(45)40-33(26)47/h7-10,12,14-17,26,38H,11,13,18H2,1-6H3,(H,39,48)(H,40,45,47)

Standard InChI Key:  KTHRDWMJSRGSFF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5205527

   ---

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: 723.74

Molecular Weight (Monoisotopic): 723.2653

AlogP: 3.56

#Rotatable Bonds: 10

Polar Surface Area: 200.15

Molecular Species: NEUTRAL

HBA: 13

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.55

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 4

Heavy Atoms: 53

QED Weighted: 0.12

Np Likeness Score: -1.27

References

1. Huber AD, Li Y, Lin W, Galbraith AN, Mishra A, Porter SN, Wu J, Florke Gee RR, Zhuang W, Pruett-Miller SM, Peng J, Chen T..  (2022)  SJPYT-195: A Designed Nuclear Receptor Degrader That Functions as a Molecular Glue Degrader of GSPT1.,  13  (8.0): [PMID:35978691] [10.1021/acsmedchemlett.2c00223]

Source

Source(1):

• Scientific Literature