C064-0034 Screening compound: N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide

C064-0034 Screening compound: N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide
C064-0034 Screening compound: N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C064-0034
N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide

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

C064-0034

Molecular Formula

C27H25N3O5S (C27 H25 N3 O5 S)

Compound Name

N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide

IUPAC name

N-{2-[3-({[(2H-13-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide

SMILES

COc(cc1)ccc1C(NCCn1c(cccc2)c2c(SCC(Nc(cc2)cc3c2OCO3)=O)c1)=O

InChI

InChI=1S/C27H25N3O5S/c1-33-20-9-6-18(7-10-20)27(32)28-12-13-30-15-25(21-4-2-3-5-22(21)30)36-16-26(31)29-19-8-11-23-24(14-19)35-17-34-23/h2-11,14-15H,12-13,16-17H2,1H3,(H,28,32)(H,29,31)

InChI Key

DYYWNCGMPHCEFB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454074

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

503.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.906

Distribution Coefficient, logD

3.906

Water Solubility, LogSw

-3.99

Polar Surface Area

74.012

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

C064-0034 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C064-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0034?
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What is the minimum amount of C064-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C064-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C064-0034
  • 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 C064-0034 available by request