3-[3-(Piperidin-1-yl)propyl]-3,4-dihydroquinazoline-4-one

ID: ALA3120243

PubChem CID: 76328812

Max Phase: Preclinical

Molecular Formula: C16H21N3O

Molecular Weight: 271.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1c2ccccc2ncn1CCCN1CCCCC1

Standard InChI:  InChI=1S/C16H21N3O/c20-16-14-7-2-3-8-15(14)17-13-19(16)12-6-11-18-9-4-1-5-10-18/h2-3,7-8,13H,1,4-6,9-12H2

Standard InChI Key:  WUQNHSICRZGUAS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.1004   -4.4344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   -3.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2439   -4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5294   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8149   -4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1004   -1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6715   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2426   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -3.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5281   -4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -4.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8136   -2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
  4 11  2  0
 12 13  1  0
 13 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 15 20  1  0
 14 15  1  0
  3 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3120243

   3-(3-Piperidin-1-ylpropyl)quinazolin-4-one

2. Alternative Forms:

   

   ALA3120243

   3-(3-Piperidin-1-ylpropyl)quinazolin-4-one;hydrochloride

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: 271.36

Molecular Weight (Monoisotopic): 271.1685

AlogP: 2.27

#Rotatable Bonds: 4

Polar Surface Area: 38.13

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.98

CX LogP: 1.88

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -1.51

References

1. Špulák M, Pourová J, Vopršálová M, Mikušek J, Kuneš J, Vacek J, Ghavre M, Gathergood N, Pour M..  (2014)  Novel bronchodilatory quinazolines and quinoxalines: synthesis and biological evaluation.,  74  [PMID:24445313] [10.1016/j.ejmech.2013.12.024]

Source

Source(1):

• Scientific Literature