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

ID: ALA4073023

PubChem CID: 137640324

Max Phase: Preclinical

Molecular Formula: C28H36N4S

Molecular Weight: 460.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCC1=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/h2-8,12-15,25-26H,1,9-11,16-22H2,(H,29,30)/t25-,26-/m0/s1

Standard InChI Key:  SMZBJNNJLBYYFH-UIOOFZCWSA-N

Molfile:  

     RDKit          2D

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   10.6567  -18.2831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2270  -20.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4480  -19.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861  -19.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3690  -19.1678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220  -19.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7866  -20.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7354  -19.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9601  -19.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  2  0
 30 26  1  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4073023

   ---

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: 12

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: 10.06

CX LogP: 5.46

CX LogD: 3.23

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.09

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