E135-0796 Screening compound: 3-[3,4-dihydro-1(2H)-quinolinylcarbonyl]-5-(3,4-dimethoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

E135-0796 Screening compound: 3-[3,4-dihydro-1(2H)-quinolinylcarbonyl]-5-(3,4-dimethoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione
E135-0796 Screening compound: 3-[3,4-dihydro-1(2H)-quinolinylcarbonyl]-5-(3,4-dimethoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound E135-0796
3-[3,4-dihydro-1(2H)-quinolinylcarbonyl]-5-(3,4-dimethoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

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

E135-0796

Molecular Formula

C22H23N3O5S (C22 H23 N3 O5 S)

Compound Name

3-[3,4-dihydro-1(2H)-quinolinylcarbonyl]-5-(3,4-dimethoxyphenyl)-2-methyl-1lambda~6~,2,6-thiadiazine-1,1(2H)-dione

IUPAC name

5-(34-dimethoxyphenyl)-2-methyl-3-(1234-tetrahydroquinoline-1-carbonyl)-2H-1lambda626-thiadiazine-11-dione

SMILES

CN(C(C(N(CCC1)c2c1cccc2)=O)=CC(c(cc1)cc(OC)c1OC)=N1)S1(=O)=O

InChI

InChI=1S/C22H23N3O5S/c1-24-19(22(26)25-12-6-8-15-7-4-5-9-18(15)25)14-17(23-31(24,27)28)16-10-11-20(29-2)21(13-16)30-3/h4-5,7,9-11,13-14H,6,8,12H2,1-3H3

InChI Key

PHPXLUVRPDYOJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09783643

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.987

Distribution Coefficient, logD

2.987

Water Solubility, LogSw

-3.60

Polar Surface Area

75.801

Acid Dissociation Constant (pKa)

26.00

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

E135-0796 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E135-0796 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E135-0796?
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What is the minimum amount of E135-0796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E135-0796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E135-0796
  • 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 E135-0796 available by request