C650-0114 Screening compound: 4-({[9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid

C650-0114 Screening compound: 4-({[9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid
C650-0114 Screening compound: 4-({[9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C650-0114
4-({[9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid

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

C650-0114

Molecular Formula

C24H22N4O4S (C24 H22 N4 O4 S)

Compound Name

4-({[9-(4-methoxyphenyl)-8-oxo-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid

IUPAC name

4-({[9-(4-methoxyphenyl)-8-oxo-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-2-yl]sulfanyl}methyl)benzoic acid

SMILES

COc1ccc(C(C(C(CCC2)=O)=C2Nc2n3)n2nc3SCc(cc2)ccc2C(O)=O)cc1

InChI

InChI=1S/C24H22N4O4S/c1-32-17-11-9-15(10-12-17)21-20-18(3-2-4-19(20)29)25-23-26-24(27-28(21)23)33-13-14-5-7-16(8-6-14)22(30)31/h5-12,21H,2-4,13H2,1H3,(H,30,31)(H,25,26,27)/t21-/m0/s1

InChI Key

XBYRQEUBTYYCIL-NRFANRHFSA-N

MDL Number (MFCD)

MFCD14779401

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

462.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.173

Distribution Coefficient, logD

1.202

Water Solubility, LogSw

-4.23

Polar Surface Area

85.019

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C650-0114 in Drug Discovery

Included in Screening Libraries

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C650-0114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C650-0114?
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What is the minimum amount of C650-0114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C650-0114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C650-0114
  • 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 C650-0114 available by request