C781-0066 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({1H-imidazo[4,5-c]pyridin-2-ylsulfanyl}methyl)benzamide

C781-0066 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({1H-imidazo[4,5-c]pyridin-2-ylsulfanyl}methyl)benzamide
C781-0066 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({1H-imidazo[4,5-c]pyridin-2-ylsulfanyl}methyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C781-0066
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({1H-imidazo[4,5-c]pyridin-2-ylsulfanyl}methyl)benzamide

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

C781-0066

Molecular Formula

C22H18N4O3S (C22 H18 N4 O3 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-({1H-imidazo[4,5-c]pyridin-2-ylsulfanyl}methyl)benzamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-4-({1H-imidazo[45-c]pyridin-2-ylsulfanyl}methyl)benzamide

SMILES

O=C(c1ccc(CSc2nc(cncc3)c3[nH]2)cc1)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C22H18N4O3S/c27-21(24-10-15-3-6-19-20(9-15)29-13-28-19)16-4-1-14(2-5-16)12-30-22-25-17-7-8-23-11-18(17)26-22/h1-9,11H,10,12-13H2,(H,24,27)(H,25,26)

InChI Key

CVSNHNFRNCMHSG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14793779

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.48

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.644

Distribution Coefficient, logD

2.606

Water Solubility, LogSw

-2.86

Polar Surface Area

69.027

Acid Dissociation Constant (pKa)

11.92

Base Dissociation Constant (pKb)

6.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

C781-0066 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with C781-0066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C781-0066?
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What is the minimum amount of C781-0066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C781-0066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C781-0066
  • 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 C781-0066 available by request