5176-4929 Screening compound: {2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}urea

5176-4929 Screening compound: {2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}urea
5176-4929 Screening compound: {2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound 5176-4929
{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}urea

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

5176-4929

Molecular Formula

C12H10F3N3O3S (C12 H10 F3 N3 O3 S)

Compound Name

{2-[3-oxo-6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzothiazin-2-yl]acetyl}urea

IUPAC name

{2-[3-oxo-6-(trifluoromethyl)-34-dihydro-2H-14-benzothiazin-2-yl]acetyl}urea

SMILES

NC(NC(CC1Sc(ccc(C(F)(F)F)c2)c2NC1=O)=O)=O

InChI

InChI=1S/C12H10F3N3O3S/c13-12(14,15)5-1-2-7-6(3-5)17-10(20)8(22-7)4-9(19)18-11(16)21/h1-3,8H,4H2,(H,17,20)(H3,16,18,19,21)/t8-/m0/s1

InChI Key

SPMCJIAFEYVKEG-QMMMGPOBSA-N

MDL Number (MFCD)

MFCD03622561

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.29

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.581

Distribution Coefficient, logD

1.580

Water Solubility, LogSw

-2.38

Polar Surface Area

83.142

Acid Dissociation Constant (pKa)

9.89

Base Dissociation Constant (pKb)

-2.11

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

5176-4929 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5176-4929 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5176-4929?
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What is the minimum amount of 5176-4929 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5176-4929
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5176-4929
  • 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 5176-4929 available by request