8010-0123 Screening compound: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-3-phenyl-3,4-dihydroquinazolin-4-one

8010-0123 Screening compound: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-3-phenyl-3,4-dihydroquinazolin-4-one
8010-0123 Screening compound: 2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-3-phenyl-3,4-dihydroquinazolin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8010-0123
2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-3-phenyl-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

8010-0123

Molecular Formula

C21H12F3N3O3S (C21 H12 F3 N3 O3 S)

Compound Name

2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-3-phenyl-3,4-dihydroquinazolin-4-one

IUPAC name

2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}-3-phenyl-34-dihydroquinazolin-4-one

SMILES

[O-][N+](c(cc(C(F)(F)F)cc1)c1SC(N1c2ccccc2)=Nc(cccc2)c2C1=O)=O

InChI

InChI=1S/C21H12F3N3O3S/c22-21(23,24)13-10-11-18(17(12-13)27(29)30)31-20-25-16-9-5-4-8-15(16)19(28)26(20)14-6-2-1-3-7-14/h1-12H

InChI Key

USXIDEFKYXYBEE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01442237

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

443.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.215

Distribution Coefficient, logD

5.215

Water Solubility, LogSw

-5.60

Polar Surface Area

58.240

Acid Dissociation Constant (pKa)

14.00

Base Dissociation Constant (pKb)

0.88

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.80

8010-0123 in Drug Discovery

Included in Screening Libraries

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

PI3K-Targeted Library (17255 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8010-0123 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8010-0123?
Check Price and Availability of 8010-0123, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 8010-0123 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8010-0123
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8010-0123
  • 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 8010-0123 available by request