C064-0091 Screening compound: N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-2-methoxybenzamide

C064-0091 Screening compound: N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-2-methoxybenzamide
C064-0091 Screening compound: N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C064-0091
N-{2-[3-({[(2H-1,3-benzodioxol-5-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-2-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

C064-0091

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}-2-methoxybenzamide

IUPAC name

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

SMILES

COc(cccc1)c1C(NCCn1c(cccc2)c2c(SCC(Nc(cc2)cc3c2OCO3)=O)c1)=O

InChI

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

InChI Key

QPGAKRCBIQWISZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454120

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

4.046

Distribution Coefficient, logD

4.046

Water Solubility, LogSw

-3.95

Polar Surface Area

74.099

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

0.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.50

C064-0091 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

PPI Inhibitors Tripeptide Mimetics (23972 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 C064-0091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0091?
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What is the minimum amount of C064-0091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C064-0091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C064-0091
  • 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 C064-0091 available by request