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

ID: ALA4071074

PubChem CID: 137639957

Max Phase: Preclinical

Molecular Formula: C33H40N4OS

Molecular Weight: 540.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1

Standard InChI:  InChI=1S/C33H40N4OS/c1-38-31-17-10-15-28(22-31)23-32-34-24-29(35-32)16-8-9-19-36-25-30(21-27-13-6-3-7-14-27)37(33(36)39)20-18-26-11-4-2-5-12-26/h2-7,10-15,17,22,29-30H,8-9,16,18-21,23-25H2,1H3,(H,34,35)/t29-,30-/m0/s1

Standard InChI Key:  JKGHACQJEXDNDH-KYJUHHDHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4071074

   ---

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: 540.78

Molecular Weight (Monoisotopic): 540.2923

AlogP: 5.53

#Rotatable Bonds: 13

Polar Surface Area: 40.10

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.82

CX LogP: 6.29

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -0.24

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