C799-0513 Screening compound: 2-methyl-N-(2-{[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-3-carboxamide

C799-0513 Screening compound: 2-methyl-N-(2-{[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-3-carboxamide
C799-0513 Screening compound: 2-methyl-N-(2-{[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C799-0513
2-methyl-N-(2-{[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-3-carboxamide

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

C799-0513

Molecular Formula

C24H28N2O6S (C24 H28 N2 O6 S)

Compound Name

2-methyl-N-(2-{[2-(3,4,5-trimethoxyphenyl)ethyl]carbamoyl}phenyl)-5,6-dihydro-1,4-oxathiine-3-carboxamide

IUPAC name

2-methyl-N-(2-{[2-(345-trimethoxyphenyl)ethyl]carbamoyl}phenyl)-56-dihydro-14-oxathiine-3-carboxamide

SMILES

CC1=C(C(Nc(cccc2)c2C(NCCc(cc2OC)cc(OC)c2OC)=O)=O)SCCO1

InChI

InChI=1S/C24H28N2O6S/c1-15-22(33-12-11-32-15)24(28)26-18-8-6-5-7-17(18)23(27)25-10-9-16-13-19(29-2)21(31-4)20(14-16)30-3/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)(H,26,28)

InChI Key

KGMBTLDGVAYTLW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14799559

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.045

Distribution Coefficient, logD

1.634

Water Solubility, LogSw

-3.15

Polar Surface Area

78.135

Acid Dissociation Constant (pKa)

7.20

Base Dissociation Constant (pKb)

1.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C799-0513 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

Antiviral Annotated Library (21441 compounds)

Human GPCR Annotated Library (5539 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with C799-0513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C799-0513?
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What is the minimum amount of C799-0513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C799-0513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C799-0513
  • 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 C799-0513 available by request