3-(1-Benzyl-piperidin-4-yl)-4-phenyl-3,4-dihydro-1H-quinazolin-2-one; citrate

ID: ALA201886

PubChem CID: 44407170

Max Phase: Preclinical

Molecular Formula: C32H35N3O8

Molecular Weight: 397.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1Nc2ccccc2C(c2ccccc2)N1C1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C26H27N3O.C6H8O7/c30-26-27-24-14-8-7-13-23(24)25(21-11-5-2-6-12-21)29(26)22-15-17-28(18-16-22)19-20-9-3-1-4-10-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-14,22,25H,15-19H2,(H,27,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

Standard InChI Key:  WCKBTFCXSLTEBC-UHFFFAOYSA-N

Molfile:  

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M  END

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: 397.52

Molecular Weight (Monoisotopic): 397.2154

AlogP: 5.29

#Rotatable Bonds: 4

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.78

CX Basic pKa: 8.38

CX LogP: 4.61

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -0.74

References

1. Hasegawa H, Muraoka M, Matsui K, Kojima A..  (2003)  Discovery of a novel potent Na+/Ca2+ exchanger inhibitor: design, synthesis and structure-activity relationships of 3,4-dihydro-2(1H)-quinazolinone derivatives.,  13  (20): [PMID:14505651] [10.1016/s0960-894x(03)00744-3]

2. 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