K781-5835 Screening compound: 3-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-N,N-diethyl-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide

K781-5835 Screening compound: 3-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-N,N-diethyl-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide
K781-5835 Screening compound: 3-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-N,N-diethyl-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-5835
3-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-N,N-diethyl-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide

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

K781-5835

Molecular Formula

C22H20BrN7O3S2 (C22 H20 BrN7 O3 S2)

Compound Name

3-[({7-bromo-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)sulfanyl]-N,N-diethyl-5H-[1,2,4]triazino[5,6-b]indole-8-sulfonamide

IUPAC name

3-[({7-bromo-4-oxo-4H-pyrido[12-a]pyrimidin-2-yl}methyl)sulfanyl]-NN-diethyl-5H-[124]triazino[56-b]indole-8-sulfonamide

SMILES

CCN(CC)S(c(cc1)cc2c1[nH]c1nc(SCC(N=C(C=C3)N4C=C3Br)=CC4=O)nnc12)(=O)=O

InChI

InChI=1S/C22H20BrN7O3S2/c1-3-29(4-2)35(32,33)15-6-7-17-16(10-15)20-21(25-17)26-22(28-27-20)34-12-14-9-19(31)30-11-13(23)5-8-18(30)24-14/h5-11H,3-4,12H2,1-2H3,(H,25,26,28)

InChI Key

ZALWRCGCUDCVBO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15094329

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

574.48

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.175

Distribution Coefficient, logD

2.175

Water Solubility, LogSw

-2.76

Polar Surface Area

99.136

Acid Dissociation Constant (pKa)

17.67

Base Dissociation Constant (pKb)

1.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

K781-5835 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with K781-5835 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-5835?
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What is the minimum amount of K781-5835 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-5835
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-5835
  • 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 K781-5835 available by request