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

ID: ALA4085975

PubChem CID: 137641972

Max Phase: Preclinical

Molecular Formula: C32H48N4S

Molecular Weight: 520.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3C4CC5CC(C4)CC3C5)C2=S)CN1

Standard InChI:  InChI=1S/C32H48N4S/c1-2-8-31-33-21-28(34-31)11-6-7-13-35-22-29(20-23-9-4-3-5-10-23)36(32(35)37)14-12-30-26-16-24-15-25(18-26)19-27(30)17-24/h3-5,9-10,24-30H,2,6-8,11-22H2,1H3,(H,33,34)/t24?,25?,26?,27?,28-,29-,30?/m0/s1

Standard InChI Key:  YWXKEURVSUMZSF-VTEGQJLWSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4085975

   ---

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: 520.83

Molecular Weight (Monoisotopic): 520.3600

AlogP: 6.30

#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: 10.47

CX LogP: 6.45

CX LogD: 4.12

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.05

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