C064-0263 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3-(trifluoromethyl)benzamide

C064-0263 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3-(trifluoromethyl)benzamide
C064-0263 Screening compound: N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3-(trifluoromethyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C064-0263
N-{2-[3-({[(2,3-dihydro-1,4-benzodioxin-6-yl)carbamoyl]methyl}sulfanyl)-1H-indol-1-yl]ethyl}-3-(trifluoromethyl)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

C064-0263

Molecular Formula

C28H24F3N3O4S (C28 H24 F3 N3 O4 S)

Compound Name

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

IUPAC name

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

SMILES

O=C(CSc1cn(CCNC(c2cc(C(F)(F)F)ccc2)=O)c2c1cccc2)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C28H24F3N3O4S/c29-28(30,31)19-5-3-4-18(14-19)27(36)32-10-11-34-16-25(21-6-1-2-7-22(21)34)39-17-26(35)33-20-8-9-23-24(15-20)38-13-12-37-23/h1-9,14-16H,10-13,17H2,(H,32,36)(H,33,35)

InChI Key

BNPQVUSGXCJYEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04454297

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

555.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.867

Distribution Coefficient, logD

3.867

Water Solubility, LogSw

-4.08

Polar Surface Area

65.176

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

0.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

C064-0263 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with C064-0263 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C064-0263?
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What is the minimum amount of C064-0263 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C064-0263
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C064-0263
  • 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 C064-0263 available by request