K781-2118 Screening compound: ethyl 2-[(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}phenyl)sulfanyl]acetate

K781-2118 Screening compound: ethyl 2-[(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}phenyl)sulfanyl]acetate
K781-2118 Screening compound: ethyl 2-[(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}phenyl)sulfanyl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-2118
ethyl 2-[(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}phenyl)sulfanyl]acetate

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

K781-2118

Molecular Formula

C17H17N3O5S (C17 H17 N3 O5 S)

Compound Name

ethyl 2-[(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}phenyl)sulfanyl]acetate

IUPAC name

ethyl 2-[(2-nitro-4-{[(pyridin-3-yl)methyl]carbamoyl}phenyl)sulfanyl]acetate

SMILES

CCOC(CSc(ccc(C(NCc1cnccc1)=O)c1)c1[N+]([O-])=O)=O

InChI

InChI=1S/C17H17N3O5S/c1-2-25-16(21)11-26-15-6-5-13(8-14(15)20(23)24)17(22)19-10-12-4-3-7-18-9-12/h3-9H,2,10-11H2,1H3,(H,19,22)

InChI Key

LOLBXLBAOYBTMT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936803

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.41

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.089

Distribution Coefficient, logD

2.089

Water Solubility, LogSw

-2.36

Polar Surface Area

87.409

Acid Dissociation Constant (pKa)

11.47

Base Dissociation Constant (pKb)

3.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

K781-2118 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K781-2118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-2118?
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What is the minimum amount of K781-2118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-2118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-2118
  • 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 K781-2118 available by request