3-[(3-chlorophenyl)methoxy]-5-isopropyl-imidazolidine-2,4-dione

ID: ALA4632826

PubChem CID: 156010245

Max Phase: Preclinical

Molecular Formula: C13H15ClN2O3

Molecular Weight: 282.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C1NC(=O)N(OCc2cccc(Cl)c2)C1=O

Standard InChI:  InChI=1S/C13H15ClN2O3/c1-8(2)11-12(17)16(13(18)15-11)19-7-9-4-3-5-10(14)6-9/h3-6,8,11H,7H2,1-2H3,(H,15,18)

Standard InChI Key:  NCIOOEIDCWZICD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   18.4821   -8.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -8.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0714   -7.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8970   -7.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1531   -8.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9469   -8.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5313   -7.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3292   -8.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9139   -7.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7082   -7.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9220   -8.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3434   -9.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5442   -8.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5530   -9.9456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3077   -6.7966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6606   -6.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350   -6.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0714   -6.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4821   -9.6053    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
 12 14  1  0
  4 15  2  0
  3 16  1  0
 16 17  1  0
 16 18  1  0
  1 19  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4632826

   ---

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: 282.73

Molecular Weight (Monoisotopic): 282.0771

AlogP: 2.35

#Rotatable Bonds: 4

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: 10.46

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.54

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