C064-0035 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide

C064-0035 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide
C064-0035 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C064-0035
N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-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

C064-0035

Molecular Formula

C28H27N3O5S (C28 H27 N3 O5 S)

Compound Name

N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide

IUPAC name

N-{2-[3-({[(23-dihydro-14-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-4-methoxybenzamide

SMILES

COc(cc1)ccc1C(NCCn1c(cccc2)c2c(SCC(Nc(cc2)cc3c2OCCO3)=O)c1)=O

InChI

InChI=1S/C28H27N3O5S/c1-34-21-9-6-19(7-10-21)28(33)29-12-13-31-17-26(22-4-2-3-5-23(22)31)37-18-27(32)30-20-8-11-24-25(16-20)36-15-14-35-24/h2-11,16-17H,12-15,18H2,1H3,(H,29,33)(H,30,32)

InChI Key

LHYBNVZXOKGQBX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454075

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.61

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

3.045

Distribution Coefficient, logD

3.045

Water Solubility, LogSw

-3.45

Polar Surface Area

72.720

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

C064-0035 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Anticancer Library (62698 compounds)

Human Kinases Annotated Library (2415 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Selective Target Activity Profiling Library (14702 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with C064-0035 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0035?
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What is the minimum amount of C064-0035 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C064-0035
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C064-0035
  • 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 C064-0035 available by request