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

ID: ALA5174754

Chembl Id: CHEMBL5174754

PubChem CID: 168276066

Max Phase: Preclinical

Molecular Formula: C37H40N8O7

Molecular Weight: 708.78

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc(C(C)(C)C)c3)c2C)c1

Standard InChI:  InChI=1S/C37H40N8O7/c1-20-32(42-43-45(20)28-19-24(51-5)10-12-29(28)52-6)34(48)40-23-17-21(37(2,3)4)16-22(18-23)38-14-15-39-26-9-7-8-25-31(26)36(50)44(35(25)49)27-11-13-30(46)41-33(27)47/h7-10,12,16-19,27,38-39H,11,13-15H2,1-6H3,(H,40,48)(H,41,46,47)

Standard InChI Key:  VEGFQOMNZVNANA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174754

   ---

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: 708.78

Molecular Weight (Monoisotopic): 708.3020

AlogP: 4.07

#Rotatable Bonds: 11

Polar Surface Area: 185.88

Molecular Species: NEUTRAL

HBA: 12

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa: 4.30

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 4

Heavy Atoms: 52

QED Weighted: 0.13

Np Likeness Score: -1.29

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