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

ID: ALA4091903

PubChem CID: 137654410

Max Phase: Preclinical

Molecular Formula: C33H40N4S

Molecular Weight: 524.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1

Standard InChI:  InChI=1S/C33H40N4S/c1-26-11-10-16-29(21-26)23-32-34-24-30(35-32)17-8-9-19-36-25-31(22-28-14-6-3-7-15-28)37(33(36)38)20-18-27-12-4-2-5-13-27/h2-7,10-16,21,30-31H,8-9,17-20,22-25H2,1H3,(H,34,35)/t30-,31-/m0/s1

Standard InChI Key:  QLPBXLUVFUQXLE-CONSDPRKSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4091903

   ---

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: 524.78

Molecular Weight (Monoisotopic): 524.2974

AlogP: 5.83

#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: 9.86

CX LogP: 6.96

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.31

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