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

ID: ALA4101440

PubChem CID: 137658927

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(CCCC3CCCC3)C2=S)CN1

Standard InChI:  InChI=1S/C28H44N4S/c1-2-11-27-29-21-25(30-27)17-8-9-18-31-22-26(20-24-14-4-3-5-15-24)32(28(31)33)19-10-16-23-12-6-7-13-23/h3-5,14-15,23,25-26H,2,6-13,16-22H2,1H3,(H,29,30)/t25-,26-/m0/s1

Standard InChI Key:  PGUIOSMKYOTJKP-UIOOFZCWSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4101440

   ---

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: 5.81

#Rotatable Bonds: 13

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: 6.23

CX LogD: 3.90

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.16

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