(S)-4-benzyl-3-((4-methylcyclohexyl)methyl)-1-(4-((S)-2-propyl-4,5-dihydro-1H-imidazol-4-yl)butyl)imidazolidine-2-thione

ID: ALA4094612

PubChem CID: 137656123

Max Phase: Preclinical

Molecular Formula: C28H44N4S

Molecular Weight: 468.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CC3CCC(C)CC3)C2=S)CN1

Standard InChI:  InChI=1S/C28H44N4S/c1-3-9-27-29-19-25(30-27)12-7-8-17-31-21-26(18-23-10-5-4-6-11-23)32(28(31)33)20-24-15-13-22(2)14-16-24/h4-6,10-11,22,24-26H,3,7-9,12-21H2,1-2H3,(H,29,30)/t22?,24?,25-,26-/m0/s1

Standard InChI Key:  VXFUTSSNPDEHHM-SDAFTYILSA-N

Molfile:  

     RDKit          2D

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   14.1321  -24.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8190  -23.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6078  -22.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7925  -22.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2894  -23.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9946  -24.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7009  -23.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1311  -23.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3413  -23.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7647  -22.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9749  -23.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3422  -22.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6559  -23.0640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657  -23.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817  -23.8982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3502  -24.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5433  -24.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0277  -24.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
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  2  6  2  0
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  8  9  1  0
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
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 11 14  1  0
  4 15  1  6
 15 16  1  0
 16 17  2  0
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 20 21  2  0
 21 16  1  0
  1 22  1  0
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 23 24  1  0
 24 25  1  0
 26 25  1  6
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  2  0
 30 26  1  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4094612

   ---

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: 468.76

Molecular Weight (Monoisotopic): 468.3287

AlogP: 5.67

#Rotatable Bonds: 11

Polar Surface Area: 30.87

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 10.47

CX LogP: 6.15

CX LogD: 3.82

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -0.22

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