C499-0008 Screening compound: 8-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0008 Screening compound: 8-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0008 Screening compound: 8-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound C499-0008
8-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

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

C499-0008

Molecular Formula

C22H20FN3O3S (C22 H20 FN3 O3 S)

Compound Name

8-(3,4-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

IUPAC name

8-(34-dimethoxyphenyl)-3-(2-fluorophenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

COc(ccc(C(CC(N1C2)=O)C(C#N)=C1SCN2c(cccc1)c1F)c1)c1OC

InChI

InChI=1S/C22H20FN3O3S/c1-28-19-8-7-14(9-20(19)29-2)15-10-21(27)26-12-25(13-30-22(26)16(15)11-24)18-6-4-3-5-17(18)23/h3-9,15H,10,12-13H2,1-2H3/t15-/m1/s1

InChI Key

ORMTXWIDAGSRLG-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD14762370

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.48

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.624

Distribution Coefficient, logD

3.624

Water Solubility, LogSw

-3.97

Polar Surface Area

52.735

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

-1.61

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

C499-0008 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C499-0008 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C499-0008 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0008
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0008
  • 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 C499-0008 available by request