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

ID: ALA4083451

PubChem CID: 137648178

Max Phase: Preclinical

Molecular Formula: C34H42N4S

Molecular Weight: 538.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(CC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCc3ccccc3)C2=S)CN1)c1ccccc1

Standard InChI:  InChI=1S/C34H42N4S/c1-27(30-17-9-4-10-18-30)23-33-35-25-31(36-33)19-11-12-21-37-26-32(24-29-15-7-3-8-16-29)38(34(37)39)22-20-28-13-5-2-6-14-28/h2-10,13-18,27,31-32H,11-12,19-26H2,1H3,(H,35,36)/t27?,31-,32-/m0/s1

Standard InChI Key:  QNKDXBRNEIOPHT-HUSUQQPPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4083451

   ---

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: 538.81

Molecular Weight (Monoisotopic): 538.3130

AlogP: 6.48

#Rotatable Bonds: 13

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: 10.30

CX LogP: 7.18

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.20

Np Likeness Score: -0.21

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