1-tritylimidazolidin-2-one

ID: ALA3330916

PubChem CID: 118713313

Max Phase: Preclinical

Molecular Formula: C22H20N2O

Molecular Weight: 328.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NCCN1C(c1ccccc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C22H20N2O/c25-21-23-16-17-24(21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2,(H,23,25)

Standard InChI Key:  WYVPRGBNBZNIEM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    5.8862  -19.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5898  -19.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935  -19.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2947  -18.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5864  -18.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8856  -18.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4771  -19.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643  -20.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4672  -21.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2828  -21.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6937  -20.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2885  -19.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2809  -18.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857  -18.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9813  -17.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2729  -16.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674  -17.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5752  -18.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789  -18.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789  -19.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548  -19.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584  -19.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548  -18.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714  -19.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231  -20.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 21 25  2  0
 24  7  1  0
 24 13  1  0
 24  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3330916

   ---

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: 328.42

Molecular Weight (Monoisotopic): 328.1576

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 32.34

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -0.36

References

1. Pavić K, Perković I, Cindrić M, Pranjić M, Martin-Kleiner I, Kralj M, Schols D, Hadjipavlou-Litina D, Katsori AM, Zorc B..  (2014)  Novel semicarbazides and ureas of primaquine with bulky aryl or hydroxyalkyl substituents: synthesis, cytostatic and antioxidative activity.,  86  [PMID:25203780] [10.1016/j.ejmech.2014.09.013]

Source

Source(1):

• Scientific Literature