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

ID: ALA4063381

PubChem CID: 137636466

Max Phase: Preclinical

Molecular Formula: C32H37FN4S

Molecular Weight: 528.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(CC2=N[C@@H](CCCCN3C[C@H](Cc4ccccc4)N(CCc4ccccc4)C3=S)CN2)c1

Standard InChI:  InChI=1S/C32H37FN4S/c33-28-15-9-14-27(20-28)22-31-34-23-29(35-31)16-7-8-18-36-24-30(21-26-12-5-2-6-13-26)37(32(36)38)19-17-25-10-3-1-4-11-25/h1-6,9-15,20,29-30H,7-8,16-19,21-24H2,(H,34,35)/t29-,30-/m0/s1

Standard InChI Key:  YABDGLYIQKEODM-KYJUHHDHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4063381

   ---

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: 528.74

Molecular Weight (Monoisotopic): 528.2723

AlogP: 5.67

#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: 9.80

CX LogP: 6.59

CX LogD: 4.48

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -0.48

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