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

ID: ALA5193211

Chembl Id: CHEMBL5193211

PubChem CID: 168287928

Max Phase: Preclinical

Molecular Formula: C36H36N8O8

Molecular Weight: 708.73

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(NC(=O)Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc(C(C)(C)C)c3)c2C)c1

Standard InChI:  InChI=1S/C36H36N8O8/c1-18-30(41-42-44(18)26-17-22(51-5)10-12-27(26)52-6)32(47)37-20-14-19(36(2,3)4)15-21(16-20)38-35(50)39-24-9-7-8-23-29(24)34(49)43(33(23)48)25-11-13-28(45)40-31(25)46/h7-10,12,14-17,25H,11,13H2,1-6H3,(H,37,47)(H2,38,39,50)(H,40,45,46)

Standard InChI Key:  NHPSDEHZZIGCHB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5193211

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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: 708.73

Molecular Weight (Monoisotopic): 708.2656

AlogP: 4.19

#Rotatable Bonds: 8

Polar Surface Area: 202.95

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.90

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.19

Np Likeness Score: -1.37

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