3-[(4-bromophenyl)methoxy]-5-isobutyl-imidazolidine-2,4-dione

ID: ALA4634392

PubChem CID: 156009629

Max Phase: Preclinical

Molecular Formula: C14H17BrN2O3

Molecular Weight: 341.21

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CC1NC(=O)N(OCc2ccc(Br)cc2)C1=O

Standard InChI:  InChI=1S/C14H17BrN2O3/c1-9(2)7-12-13(18)17(14(19)16-12)20-8-10-3-5-11(15)6-4-10/h3-6,9,12H,7-8H2,1-2H3,(H,16,19)

Standard InChI Key:  BHWSJZYBTLUCRH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.5603   -8.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   -7.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1459   -6.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -6.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263   -7.6988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233   -7.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026   -7.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3996   -7.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9834   -6.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7767   -7.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9903   -7.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124   -8.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6143   -8.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872   -8.1831    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -6.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357   -6.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -6.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -6.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5603   -9.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  9  8  2  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
  8 13  1  0
 11 14  1  0
  4 15  2  0
  3 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  1 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4634392

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 341.21

Molecular Weight (Monoisotopic): 340.0423

AlogP: 2.85

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.53

CX Basic pKa: ┄

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.84

Np Likeness Score: -0.19

References

1. Cho S, Kim SH, Shin D..  (2019)  Recent applications of hydantoin and thiohydantoin in medicinal chemistry.,  164  [PMID:30622025] [10.1016/j.ejmech.2018.12.066]

Source

Source(1):

• Scientific Literature