A0015638 Screening compound: {[3-benzyl-4-oxo-7-(1-pyrrolidinylcarbonyl)-3,4-dihydro-2-quinazolinyl]sulfanyl}methyl cyanide

A0015638 Screening compound: {[3-benzyl-4-oxo-7-(1-pyrrolidinylcarbonyl)-3,4-dihydro-2-quinazolinyl]sulfanyl}methyl cyanide
A0015638 Screening compound: {[3-benzyl-4-oxo-7-(1-pyrrolidinylcarbonyl)-3,4-dihydro-2-quinazolinyl]sulfanyl}methyl cyanide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0015638
{[3-benzyl-4-oxo-7-(1-pyrrolidinylcarbonyl)-3,4-dihydro-2-quinazolinyl]sulfanyl}methyl cyanide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

A0015638

Molecular Formula

C22H20N4O2S (C22 H20 N4 O2 S)

Compound Name

{[3-benzyl-4-oxo-7-(1-pyrrolidinylcarbonyl)-3,4-dihydro-2-quinazolinyl]sulfanyl}methyl cyanide

IUPAC name

2-{[3-benzyl-4-oxo-7-(pyrrolidine-1-carbonyl)-34-dihydroquinazolin-2-yl]sulfanyl}acetonitrile

SMILES

N#CCSC(N1Cc2ccccc2)=Nc(cc(cc2)C(N3CCCC3)=O)c2C1=O

InChI

InChI=1S/C22H20N4O2S/c23-10-13-29-22-24-19-14-17(20(27)25-11-4-5-12-25)8-9-18(19)21(28)26(22)15-16-6-2-1-3-7-16/h1-3,6-9,14H,4-5,11-13,15H2

InChI Key

PGZPZHXOMKOLJY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111109

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.616

Distribution Coefficient, logD

2.616

Water Solubility, LogSw

-3.43

Polar Surface Area

60.549

Acid Dissociation Constant (pKa)

27.66

Base Dissociation Constant (pKb)

0.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

A0015638 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0015638 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0015638?
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What is the minimum amount of A0015638 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0015638
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0015638
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of A0015638 available by request