4-(3-amino-5-(tert-Butyl)phenoxy)-2-(2,6-dioxopiperidin-3-yl)isoindoline-1,3-dione

ID: ALA5201283

Chembl Id: CHEMBL5201283

PubChem CID: 168290293

Max Phase: Preclinical

Molecular Formula: C23H23N3O5

Molecular Weight: 421.45

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1cc(N)cc(Oc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)c1

Standard InChI:  InChI=1S/C23H23N3O5/c1-23(2,3)12-9-13(24)11-14(10-12)31-17-6-4-5-15-19(17)22(30)26(21(15)29)16-7-8-18(27)25-20(16)28/h4-6,9-11,16H,7-8,24H2,1-3H3,(H,25,27,28)

Standard InChI Key:  NCRCWXPCGTXGAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201283

   ---

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: 421.45

Molecular Weight (Monoisotopic): 421.1638

AlogP: 2.76

#Rotatable Bonds: 3

Polar Surface Area: 118.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.59

CX Basic pKa: 3.70

CX LogP: 2.23

CX LogD: 2.23

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -0.36

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