K977-0541 Screening compound: 2-{[(3-bromophenyl)methanesulfonyl]methyl}-N-(3-methylbutyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

K977-0541 Screening compound: 2-{[(3-bromophenyl)methanesulfonyl]methyl}-N-(3-methylbutyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
K977-0541 Screening compound: 2-{[(3-bromophenyl)methanesulfonyl]methyl}-N-(3-methylbutyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K977-0541
2-{[(3-bromophenyl)methanesulfonyl]methyl}-N-(3-methylbutyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-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

K977-0541

Molecular Formula

C22H26BrN3O4S (C22 H26 BrN3 O4 S)

Compound Name

2-{[(3-bromophenyl)methanesulfonyl]methyl}-N-(3-methylbutyl)-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

IUPAC name

2-{[(3-bromophenyl)methanesulfonyl]methyl}-N-(3-methylbutyl)-3-oxo-1234-tetrahydroquinoxaline-6-carboxamide

SMILES

CC(C)CCNC(c(cc1)cc(N2)c1NC(CS(Cc1cccc(Br)c1)(=O)=O)C2=O)=O

InChI

InChI=1S/C22H26BrN3O4S/c1-14(2)8-9-24-21(27)16-6-7-18-19(11-16)26-22(28)20(25-18)13-31(29,30)12-15-4-3-5-17(23)10-15/h3-7,10-11,14,20,25H,8-9,12-13H2,1-2H3,(H,24,27)(H,26,28)/t20-/m0/s1

InChI Key

QCNOBNTVXALUQJ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD15115582

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

508.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.320

Distribution Coefficient, logD

3.320

Water Solubility, LogSw

-3.79

Polar Surface Area

89.924

Acid Dissociation Constant (pKa)

10.45

Base Dissociation Constant (pKb)

-0.74

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.40

K977-0541 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

MCL1 Targeted Library (12200 compounds)

Anti-HIV1 Library (19540 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K977-0541 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K977-0541?
Check Price and Availability of K977-0541, 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 K977-0541 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K977-0541
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K977-0541
  • 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 K977-0541 available by request