2-(2-(4-(3-(4-cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)butanamido)ethoxy)ethyl 2-((3r,5r,7r)-adamantan-1-yl)acetate

ID: ALA5184863

Chembl Id: CHEMBL5184863

PubChem CID: 72164987

Max Phase: Preclinical

Molecular Formula: C33H41F3N4O5S

Molecular Weight: 662.78

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCC(=O)NCCOCCOC(=O)CC12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C33H41F3N4O5S/c1-31(2)29(43)40(25-6-5-24(20-37)26(15-25)33(34,35)36)30(46)39(31)8-3-4-27(41)38-7-9-44-10-11-45-28(42)19-32-16-21-12-22(17-32)14-23(13-21)18-32/h5-6,15,21-23H,3-4,7-14,16-19H2,1-2H3,(H,38,41)

Standard InChI Key:  NUYCVTGYOUGRSO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184863

   2-(2-(4-(3-(4-Cyano-3-(trifluoromethyl)phenyl)-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl)butanamido)ethoxy)ethyl 2-(adamantan-1-yl)acetate

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: 662.78

Molecular Weight (Monoisotopic): 662.2750

AlogP: 5.35

#Rotatable Bonds: 13

Polar Surface Area: 111.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.13

References

1. Xiang W, Wang S..  (2022)  Therapeutic Strategies to Target the Androgen Receptor.,  65  (13.0): [PMID:35786895] [10.1021/acs.jmedchem.2c00716]

2. 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