(4S)-4-benzyl-3-(2-(bicyclo[2.2.1]heptan-2-yl)ethyl)-1-(4-((S)-2-propyl-4,5-dihydro-1H-imidazol-4-yl)butyl)imidazolidine-2-thione

ID: ALA4064439

PubChem CID: 137637386

Max Phase: Preclinical

Molecular Formula: C29H44N4S

Molecular Weight: 480.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3CC4CCC3C4)C2=S)CN1

Standard InChI:  InChI=1S/C29H44N4S/c1-2-8-28-30-20-26(31-28)11-6-7-15-32-21-27(19-22-9-4-3-5-10-22)33(29(32)34)16-14-25-18-23-12-13-24(25)17-23/h3-5,9-10,23-27H,2,6-8,11-21H2,1H3,(H,30,31)/t23?,24?,25?,26-,27-/m0/s1

Standard InChI Key:  BHSQXIQZFCCWQV-CTEMSKPWSA-N

Molfile:  

     RDKit          2D

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   18.1525  -21.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4142  -20.6335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   20.4428  -23.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7763  -22.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2280  -22.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929  -20.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4010  -21.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1862  -21.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5574  -21.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1833  -20.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2407  -21.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 18  1  0
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 26 31  1  0
 31 32  1  0
 32 30  1  0
 30 33  1  0
 33 34  1  0
 34 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4064439

   ---

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: 480.77

Molecular Weight (Monoisotopic): 480.3287

AlogP: 5.67

#Rotatable Bonds: 12

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: 5.89

CX LogD: 3.56

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.06

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