C064-0491 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3,4-dimethoxybenzamide

C064-0491 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3,4-dimethoxybenzamide
C064-0491 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3,4-dimethoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C064-0491
N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3,4-dimethoxybenzamide

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

C064-0491

Molecular Formula

C29H29N3O6S (C29 H29 N3 O6 S)

Compound Name

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

IUPAC name

N-{2-[3-({[(23-dihydro-14-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-34-dimethoxybenzamide

SMILES

COc(ccc(C(NCCn1c(cccc2)c2c(SCC(Nc(cc2)cc3c2OCCO3)=O)c1)=O)c1)c1OC

InChI

InChI=1S/C29H29N3O6S/c1-35-23-9-7-19(15-25(23)36-2)29(34)30-11-12-32-17-27(21-5-3-4-6-22(21)32)39-18-28(33)31-20-8-10-24-26(16-20)38-14-13-37-24/h3-10,15-17H,11-14,18H2,1-2H3,(H,30,34)(H,31,33)

InChI Key

VFKLHAZRRBMWCW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454510

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

547.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.687

Distribution Coefficient, logD

2.687

Water Solubility, LogSw

-3.16

Polar Surface Area

80.437

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

C064-0491 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Annotated Library (21441 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with C064-0491 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0491?
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What is the minimum amount of C064-0491 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C064-0491
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C064-0491
  • 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 C064-0491 available by request