3-[3-[(2R)-3-oxo-2-piperidyl]propyl]quinazolin-4-one

ID: ALA4529460

PubChem CID: 132451788

Max Phase: Preclinical

Molecular Formula: C16H19N3O2

Molecular Weight: 285.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CCCN[C@@H]1CCCn1cnc2ccccc2c1=O

Standard InChI:  InChI=1S/C16H19N3O2/c20-15-8-3-9-17-14(15)7-4-10-19-11-18-13-6-2-1-5-12(13)16(19)21/h1-2,5-6,11,14,17H,3-4,7-10H2/t14-/m1/s1

Standard InChI Key:  QJHHYCHORSWZHW-CQSZACIVSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   30.1933   -5.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1933   -6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9014   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6095   -6.2904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6095   -5.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9014   -5.0591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.3217   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0297   -6.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7378   -6.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4459   -6.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4459   -5.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1581   -5.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8661   -5.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8661   -6.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1581   -6.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.7378   -5.0591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9014   -7.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4811   -6.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7730   -6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7730   -5.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4811   -5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  1  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  6
 11 10  1  0
 12 11  1  0
 13 12  1  0
 14 13  1  0
 15 14  1  0
 10 15  1  0
 11 16  2  0
  3 17  2  0
  2 18  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
  1 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4529460

   ---

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: 285.35

Molecular Weight (Monoisotopic): 285.1477

AlogP: 1.50

#Rotatable Bonds: 4

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.42

CX LogP: 1.41

CX LogD: 1.10

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -0.60

References

1. Deng Y, Wu T, Zhai SQ, Li CH..  (2019)  Recent progress on anti-Toxoplasma drugs discovery: Design, synthesis and screening.,  183  [PMID:31585276] [10.1016/j.ejmech.2019.111711]

Source

Source(1):

• Scientific Literature