3-(1-(2-methoxybenzyl)piperidin-4-yl)-4-phenyl-3,4-dihydroquinazolin-2(1H)-one

ID: ALA378579

PubChem CID: 19423541

Max Phase: Preclinical

Molecular Formula: C27H29N3O2

Molecular Weight: 427.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1CN1CCC(N2C(=O)Nc3ccccc3C2c2ccccc2)CC1

Standard InChI:  InChI=1S/C27H29N3O2/c1-32-25-14-8-5-11-21(25)19-29-17-15-22(16-18-29)30-26(20-9-3-2-4-10-20)23-12-6-7-13-24(23)28-27(30)31/h2-14,22,26H,15-19H2,1H3,(H,28,31)

Standard InChI Key:  PSPIPEZWCFFHNP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.0717  -11.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850  -11.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5007  -11.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987  -10.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847  -10.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7804   -9.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4928   -8.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
 15 16  2  0
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  4  1  2  0
  8 17  2  0
  5 10  1  0
  9 18  1  0
 18 19  1  0
  6  7  1  0
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 11 12  2  0
 25 26  2  0
  2  3  2  0
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  3  6  1  0
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 13 14  2  0
 29 30  2  0
 30 25  1  0
  1  2  1  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA378579

   3-[1-[(2-Methoxyphenyl)methyl]piperidin-4-yl]-4-phenyl-1,4-dihydroquinazolin-2-one

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: 427.55

Molecular Weight (Monoisotopic): 427.2260

AlogP: 5.30

#Rotatable Bonds: 5

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.78

CX Basic pKa: 7.89

CX LogP: 4.45

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -0.76

References

1. Hasegawa H, Muraoka M, Matsui K, Kojima A..  (2006)  A novel class of sodium/calcium exchanger inhibitors: design, synthesis, and structure-activity relationships of 4-phenyl-3-(piperidin-4-yl)-3,4-dihydro-2(1H)-quinazolinone derivatives.,  16  (3): [PMID:16249082] [10.1016/j.bmcl.2005.10.012]

Source

Source(1):

• Scientific Literature