4408-0176 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-(4-chlorophenyl)-3,4-dihydroquinazolin-4-one

4408-0176 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-(4-chlorophenyl)-3,4-dihydroquinazolin-4-one
4408-0176 Screening compound: 2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-(4-chlorophenyl)-3,4-dihydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4408-0176
2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-(4-chlorophenyl)-3,4-dihydroquinazolin-4-one

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

4408-0176

Molecular Formula

C22H15ClN4OS (C22 H15 ClN4 OS)

Compound Name

2-{[(1H-1,3-benzodiazol-2-yl)methyl]sulfanyl}-3-(4-chlorophenyl)-3,4-dihydroquinazolin-4-one

IUPAC name

2-{[(1H-13-benzodiazol-2-yl)methyl]sulfanyl}-3-(4-chlorophenyl)-34-dihydroquinazolin-4-one

SMILES

O=C1N(c(cc2)ccc2Cl)C(SCc2nc(cccc3)c3[nH]2)=Nc2c1cccc2

InChI

InChI=1S/C22H15ClN4OS/c23-14-9-11-15(12-10-14)27-21(28)16-5-1-2-6-17(16)26-22(27)29-13-20-24-18-7-3-4-8-19(18)25-20/h1-12H,13H2,(H,24,25)

InChI Key

ZRKVQFKPOCABFP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03139275

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.91

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.598

Distribution Coefficient, logD

4.598

Water Solubility, LogSw

-4.97

Polar Surface Area

45.441

Acid Dissociation Constant (pKa)

12.34

Base Dissociation Constant (pKb)

4.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

4408-0176 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 4408-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4408-0176?
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What is the minimum amount of 4408-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4408-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4408-0176
  • 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 4408-0176 available by request