D718-0116 Screening compound: 6,6-dimethyl-2-{[(naphthalen-1-yl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

D718-0116 Screening compound: 6,6-dimethyl-2-{[(naphthalen-1-yl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
D718-0116 Screening compound: 6,6-dimethyl-2-{[(naphthalen-1-yl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D718-0116
6,6-dimethyl-2-{[(naphthalen-1-yl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-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

D718-0116

Molecular Formula

C22H20N4OS (C22 H20 N4 OS)

Compound Name

6,6-dimethyl-2-{[(naphthalen-1-yl)methyl]sulfanyl}-5H,6H,7H,8H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

66-dimethyl-2-{[(naphthalen-1-yl)methyl]sulfanyl}-5H6H7H8H-[124]triazolo[32-b]quinazolin-8-one

SMILES

CC(C)(Cc1nc2nc(SCc3cccc4ccccc34)nn2cc11)CC1=O

InChI

InChI=1S/C22H20N4OS/c1-22(2)10-18-17(19(27)11-22)12-26-20(23-18)24-21(25-26)28-13-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,12H,10-11,13H2,1-2H3

InChI Key

ZVBPJYHXQBMCKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06595189

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.243

Distribution Coefficient, logD

4.243

Water Solubility, LogSw

-4.39

Polar Surface Area

46.121

Acid Dissociation Constant (pKa)

21.16

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

D718-0116 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 D718-0116 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D718-0116?
Check Price and Availability of D718-0116, 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 D718-0116 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D718-0116
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D718-0116
  • 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 D718-0116 available by request