C499-0729 Screening compound: ethyl 4-[9-cyano-8-(2,4-dimethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazin-3-yl]benzoate

C499-0729 Screening compound: ethyl 4-[9-cyano-8-(2,4-dimethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazin-3-yl]benzoate
C499-0729 Screening compound: ethyl 4-[9-cyano-8-(2,4-dimethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazin-3-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C499-0729
ethyl 4-[9-cyano-8-(2,4-dimethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazin-3-yl]benzoate

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

C499-0729

Molecular Formula

C25H25N3O5S (C25 H25 N3 O5 S)

Compound Name

ethyl 4-[9-cyano-8-(2,4-dimethoxyphenyl)-6-oxo-2H,3H,4H,6H,7H,8H-pyrido[2,1-b][1,3,5]thiadiazin-3-yl]benzoate

IUPAC name

ethyl 4-[9-cyano-8-(24-dimethoxyphenyl)-6-oxo-2H3H4H6H7H8H-pyrido[21-b][135]thiadiazin-3-yl]benzoate

SMILES

CCOC(c(cc1)ccc1N(CN1C(CC2c(ccc(OC)c3)c3OC)=O)CSC1=C2C#N)=O

InChI

InChI=1S/C25H25N3O5S/c1-4-33-25(30)16-5-7-17(8-6-16)27-14-28-23(29)12-20(21(13-26)24(28)34-15-27)19-10-9-18(31-2)11-22(19)32-3/h5-11,20H,4,12,14-15H2,1-3H3/t20-/m1/s1

InChI Key

MYGYXIPRVVFNRR-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD14762421

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.863

Distribution Coefficient, logD

4.863

Water Solubility, LogSw

-4.63

Polar Surface Area

73.703

Acid Dissociation Constant (pKa)

18.86

Base Dissociation Constant (pKb)

-2.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

C499-0729 in Drug Discovery

Included in Screening Libraries

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

Human Proteases Annotated Library (2868 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 C499-0729 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C499-0729?
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What is the minimum amount of C499-0729 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C499-0729
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C499-0729
  • 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 C499-0729 available by request