C118-0159 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-6,6-dimethyl-9-(pyridin-4-yl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one

C118-0159 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-6,6-dimethyl-9-(pyridin-4-yl)-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-b]quinazolin-8-one
C118-0159 Screening compound: 2-{[(2-fluorophenyl)methyl]sulfanyl}-6,6-dimethyl-9-(pyridin-4-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 C118-0159
2-{[(2-fluorophenyl)methyl]sulfanyl}-6,6-dimethyl-9-(pyridin-4-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

C118-0159

Molecular Formula

C23H22FN5OS (C23 H22 FN5 OS)

Compound Name

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

IUPAC name

2-{[(2-fluorophenyl)methyl]sulfanyl}-66-dimethyl-9-(pyridin-4-yl)-4H5H6H7H8H9H-[124]triazolo[32-b]quinazolin-8-one

SMILES

CC(C)(C1)CC(Nc2nc(SCc(cccc3)c3F)nn2C2c3ccncc3)=C2C1=O

InChI

InChI=1S/C23H22FN5OS/c1-23(2)11-17-19(18(30)12-23)20(14-7-9-25-10-8-14)29-21(26-17)27-22(28-29)31-13-15-5-3-4-6-16(15)24/h3-10,20H,11-13H2,1-2H3,(H,26,27,28)/t20-/m0/s1

InChI Key

BAKWBQZYAPUYOB-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD04457068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.354

Distribution Coefficient, logD

4.215

Water Solubility, LogSw

-4.21

Polar Surface Area

58.495

Acid Dissociation Constant (pKa)

7.82

Base Dissociation Constant (pKb)

4.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

C118-0159 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 C118-0159 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C118-0159
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C118-0159
  • 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 C118-0159 available by request