C202-2631 Screening compound: 9-(3-bromophenyl)-2-{[(3-fluorophenyl)methyl]sulfanyl}-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C202-2631 Screening compound: 9-(3-bromophenyl)-2-{[(3-fluorophenyl)methyl]sulfanyl}-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C202-2631 Screening compound: 9-(3-bromophenyl)-2-{[(3-fluorophenyl)methyl]sulfanyl}-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 C202-2631
9-(3-bromophenyl)-2-{[(3-fluorophenyl)methyl]sulfanyl}-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

C202-2631

Molecular Formula

C22H18BrFN4OS (C22 H18 BrFN4 OS)

Compound Name

9-(3-bromophenyl)-2-{[(3-fluorophenyl)methyl]sulfanyl}-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

IUPAC name

9-(3-bromophenyl)-2-{[(3-fluorophenyl)methyl]sulfanyl}-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

O=C(CCC1)C2=C1Nc1nc(SCc3cc(F)ccc3)nn1C2c1cccc(Br)c1

InChI

InChI=1S/C22H18BrFN4OS/c23-15-6-2-5-14(11-15)20-19-17(8-3-9-18(19)29)25-21-26-22(27-28(20)21)30-12-13-4-1-7-16(24)10-13/h1-2,4-7,10-11,20H,3,8-9,12H2,(H,25,26,27)/t20-/m0/s1

InChI Key

QUJZTGCVCCMEKY-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD14731142

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

485.38

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

5.588

Distribution Coefficient, logD

5.527

Water Solubility, LogSw

-5.77

Polar Surface Area

49.067

Acid Dissociation Constant (pKa)

8.21

Base Dissociation Constant (pKb)

-1.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.70

C202-2631 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 C202-2631 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C202-2631?
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What is the minimum amount of C202-2631 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C202-2631
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C202-2631
  • 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 C202-2631 available by request