(S)-4-benzyl-3-phenethyl-1-(4-((S)-2-(prop-1-enyl)-4,5-dihydro-1H-imidazol-4-yl)butyl)imidazolidine-2-thione

ID: ALA4088559

PubChem CID: 137644174

Max Phase: Preclinical

Molecular Formula: C28H36N4S

Molecular Weight: 460.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C/C1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1

Standard InChI:  InChI=1S/C28H36N4S/c1-2-11-27-29-21-25(30-27)16-9-10-18-31-22-26(20-24-14-7-4-8-15-24)32(28(31)33)19-17-23-12-5-3-6-13-23/h2-8,11-15,25-26H,9-10,16-22H2,1H3,(H,29,30)/b11-2+/t25-,26-/m0/s1

Standard InChI Key:  HCOGFOCMFHOUHT-DAZCNLPFSA-N

Molfile:  

     RDKit          2D

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   20.1147   -8.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   22.4955   -7.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1260   -8.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8914   -7.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   27.0401   -9.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.3760   -6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1917   -6.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6023   -5.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4185   -5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8290   -5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4224   -4.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6010   -4.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1942   -4.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0857   -9.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6901   -9.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5  1  1  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
  6 32  2  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4088559

   ---

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: 460.69

Molecular Weight (Monoisotopic): 460.2661

AlogP: 4.86

#Rotatable Bonds: 11

Polar Surface Area: 30.87

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.08

CX LogP: 5.76

CX LogD: 3.53

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.04

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