C118-0081 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C118-0081 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C118-0081 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-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 C118-0081
2-{[(2-fluorophenyl)methyl]sulfanyl}-9-(thiophen-2-yl)-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

C118-0081

Molecular Formula

C20H17FN4OS2 (C20 H17 FN4 OS2)

Compound Name

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

IUPAC name

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

SMILES

O=C(CCC1)C2=C1Nc1nc(SCc(cccc3)c3F)nn1C2c1cccs1

InChI

InChI=1S/C20H17FN4OS2/c21-13-6-2-1-5-12(13)11-28-20-23-19-22-14-7-3-8-15(26)17(14)18(25(19)24-20)16-9-4-10-27-16/h1-2,4-6,9-10,18H,3,7-8,11H2,(H,22,23,24)/t18-/m0/s1

InChI Key

JAOBTWGYPHMFGT-SFHVURJKSA-N

MDL Number (MFCD)

MFCD04457032

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.51

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

4.531

Distribution Coefficient, logD

4.445

Water Solubility, LogSw

-4.44

Polar Surface Area

50.085

Acid Dissociation Constant (pKa)

8.06

Base Dissociation Constant (pKb)

-1.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C118-0081 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C118-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C118-0081?
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What is the minimum amount of C118-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0081
  • 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 C118-0081 available by request