C202-3004 Screening compound: 2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C202-3004 Screening compound: 2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C202-3004 Screening compound: 2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C202-3004
2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[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

C202-3004

Molecular Formula

C26H25N5O5S (C26 H25 N5 O5 S)

Compound Name

2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-6,6-dimethyl-9-(3-nitrophenyl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

2-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-66-dimethyl-9-(3-nitrophenyl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

CC(C)(C1)CC(Nc2nc(SCC(c(cc3)ccc3OC)=O)nn2C2c3cc([N+]([O-])=O)ccc3)=C2C1=O

InChI

InChI=1S/C26H25N5O5S/c1-26(2)12-19-22(20(32)13-26)23(16-5-4-6-17(11-16)31(34)35)30-24(27-19)28-25(29-30)37-14-21(33)15-7-9-18(36-3)10-8-15/h4-11,23H,12-14H2,1-3H3,(H,27,28,29)/t23-/m0/s1

InChI Key

FSBBWTXESSQPAS-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14731425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.58

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.605

Distribution Coefficient, logD

4.466

Water Solubility, LogSw

-4.56

Polar Surface Area

103.239

Acid Dissociation Constant (pKa)

7.82

Base Dissociation Constant (pKb)

-1.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

C202-3004 in Drug Discovery

Included in Screening Libraries

Aurora A-B Kinases Targeted Library (9426 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C202-3004 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C202-3004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-3004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-3004
  • 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 C202-3004 available by request