C499-0916 Screening compound: 3-benzyl-8-(5-bromo-2-methoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C499-0916 Screening compound: 3-benzyl-8-(5-bromo-2-methoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
C499-0916 Screening compound: 3-benzyl-8-(5-bromo-2-methoxyphenyl)-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 C499-0916
3-benzyl-8-(5-bromo-2-methoxyphenyl)-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

C499-0916

Molecular Formula

C22H20BrN3O2S (C22 H20 BrN3 O2 S)

Compound Name

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

IUPAC name

3-benzyl-8-(5-bromo-2-methoxyphenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazine-9-carbonitrile

SMILES

COc(cc1)c(C(C2)C(C#N)=C3SCN(Cc4ccccc4)CN3C2=O)cc1Br

InChI

InChI=1S/C22H20BrN3O2S/c1-28-20-8-7-16(23)9-18(20)17-10-21(27)26-13-25(12-15-5-3-2-4-6-15)14-29-22(26)19(17)11-24/h2-9,17H,10,12-14H2,1H3/t17-/m0/s1

InChI Key

ZZTWVMVMPCOEDL-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD10088001

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.694

Distribution Coefficient, logD

4.694

Water Solubility, LogSw

-4.48

Polar Surface Area

45.685

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

3.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

C499-0916 in Drug Discovery

Included in Screening Libraries

Human Proteases Annotated Library (2868 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Selective Target Activity Profiling Library (14702 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 C499-0916 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C499-0916?
Check Price and Availability of C499-0916, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C499-0916 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0916
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0916
  • 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 C499-0916 available by request