N-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl]-4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxo-imidazolidin-1-yl]butanamide

ID: ALA5279873

Chembl Id: CHEMBL5279873

Max Phase: Preclinical

Molecular Formula: C35H47F3N4O6S

Molecular Weight: 708.84

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOCCOCCOC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C35H47F3N4O6S/c1-33(2)31(44)42(28-6-5-27(23-39)29(19-28)35(36,37)38)32(49)41(33)8-3-4-30(43)40-7-9-45-10-11-46-12-13-47-14-15-48-34-20-24-16-25(21-34)18-26(17-24)22-34/h5-6,19,24-26H,3-4,7-18,20-22H2,1-2H3,(H,40,43)

Standard InChI Key:  RVKVPQCMWJGJSG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279873

   ---

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: 708.84

Molecular Weight (Monoisotopic): 708.3168

AlogP: 5.22

#Rotatable Bonds: 18

Polar Surface Area: 113.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.16

Np Likeness Score: -1.00

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