4-[3-[4-[2-(2,6-dioxo-3-piperidyl)-1,3-dioxo-isoindolin-4-yl]oxybutyl]-4,4-dimethyl-5-oxo-2-thioxo-imidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

ID: ALA5268201

Chembl Id: CHEMBL5268201

Max Phase: Preclinical

Molecular Formula: C30H26F3N5O6S

Molecular Weight: 641.63

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O

Standard InChI:  InChI=1S/C30H26F3N5O6S/c1-29(2)27(43)37(17-9-8-16(15-34)19(14-17)30(31,32)33)28(45)36(29)12-3-4-13-44-21-7-5-6-18-23(21)26(42)38(25(18)41)20-10-11-22(39)35-24(20)40/h5-9,14,20H,3-4,10-13H2,1-2H3,(H,35,39,40)

Standard InChI Key:  ZUMUFSDXASVFFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268201

   ---

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: 641.63

Molecular Weight (Monoisotopic): 641.1556

AlogP: 3.55

#Rotatable Bonds: 8

Polar Surface Area: 140.12

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.59

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.26

Np Likeness Score: -0.88

References

1. Ha S, Luo G, Xiang H..  (2022)  A Comprehensive Overview of Small-Molecule Androgen Receptor Degraders: Recent Progress and Future Perspectives.,  65  (24.0): [PMID:36459083] [10.1021/acs.jmedchem.2c01487]

Source

Source(1):

• Scientific Literature