A0015832 Screening compound: 3-benzyl-2-[(3-chlorobenzyl)sulfanyl]-N~7~-[2-(1-cyclohexenyl)ethyl]-4-oxo-3,4-dihydro-7-quinazolinecarboxamide

A0015832 Screening compound: 3-benzyl-2-[(3-chlorobenzyl)sulfanyl]-N~7~-[2-(1-cyclohexenyl)ethyl]-4-oxo-3,4-dihydro-7-quinazolinecarboxamide
A0015832 Screening compound: 3-benzyl-2-[(3-chlorobenzyl)sulfanyl]-N~7~-[2-(1-cyclohexenyl)ethyl]-4-oxo-3,4-dihydro-7-quinazolinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0015832
3-benzyl-2-[(3-chlorobenzyl)sulfanyl]-N~7~-[2-(1-cyclohexenyl)ethyl]-4-oxo-3,4-dihydro-7-quinazolinecarboxamide

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

A0015832

Molecular Formula

C31H30ClN3O2S (C31 H30 ClN3 O2 S)

Compound Name

3-benzyl-2-[(3-chlorobenzyl)sulfanyl]-N~7~-[2-(1-cyclohexenyl)ethyl]-4-oxo-3,4-dihydro-7-quinazolinecarboxamide

IUPAC name

3-benzyl-2-{[(3-chlorophenyl)methyl]sulfanyl}-N-[2-(cyclohex-1-en-1-yl)ethyl]-4-oxo-34-dihydroquinazoline-7-carboxamide

SMILES

O=C(c(cc1)cc(N=C(N2Cc3ccccc3)SCc3cccc(Cl)c3)c1C2=O)NCCC1=CCCCC1

InChI

InChI=1S/C31H30ClN3O2S/c32-26-13-7-12-24(18-26)21-38-31-34-28-19-25(29(36)33-17-16-22-8-3-1-4-9-22)14-15-27(28)30(37)35(31)20-23-10-5-2-6-11-23/h2,5-8,10-15,18-19H,1,3-4,9,16-17,20-21H2,(H,33,36)

InChI Key

FPCGYEAYEROIAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02111133

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

544.12

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.545

Distribution Coefficient, logD

6.545

Water Solubility, LogSw

-6.31

Polar Surface Area

50.218

Acid Dissociation Constant (pKa)

13.47

Base Dissociation Constant (pKb)

0.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.81

A0015832 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0015832 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0015832 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0015832
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0015832
  • 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 A0015832 available by request