(S)-4-benzyl-1-(4-((S)-2-(cyclohexylmethyl)-4,5-dihydro-1H-imidazol-4-yl)butyl)-3-phenethylimidazolidine-2-thione

ID: ALA4096280

PubChem CID: 137655509

Max Phase: Preclinical

Molecular Formula: C32H44N4S

Molecular Weight: 516.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C1N(CCCC[C@H]2CNC(CC3CCCCC3)=N2)C[C@H](Cc2ccccc2)N1CCc1ccccc1

Standard InChI:  InChI=1S/C32H44N4S/c37-32-35(20-11-10-18-29-24-33-31(34-29)23-28-16-8-3-9-17-28)25-30(22-27-14-6-2-7-15-27)36(32)21-19-26-12-4-1-5-13-26/h1-2,4-7,12-15,28-30H,3,8-11,16-25H2,(H,33,34)/t29-,30-/m0/s1

Standard InChI Key:  AQHCGEKXMXOGSR-KYJUHHDHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4096280

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 516.80

Molecular Weight (Monoisotopic): 516.3287

AlogP: 6.25

#Rotatable Bonds: 12

Polar Surface Area: 30.87

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 10.39

CX LogP: 6.92

CX LogD: 4.60

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -0.21

References

1. Nefzi A, Marconi GD, Ortiz MA, Davis JC, Piedrafita FJ..  (2017)  Synthesis of dihydroimidazole tethered imidazolinethiones and their activity as novel antagonists of the nuclear retinoic acid receptor-related orphan receptors (RORs).,  27  (7): [PMID:28242276] [10.1016/j.bmcl.2017.02.014]

Source

Source(1):

• Scientific Literature