E776-0102 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide

E776-0102 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide
E776-0102 Screening compound: N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E776-0102
N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)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

E776-0102

Molecular Formula

C29H27N3O2S (C29 H27 N3 O2 S)

Compound Name

N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-1,3-oxazol-2-yl)benzamide

IUPAC name

N-[2-(1H-indol-3-yl)ethyl]-4-(5-methyl-4-{[(4-methylphenyl)sulfanyl]methyl}-13-oxazol-2-yl)benzamide

SMILES

Cc1c(CSc2ccc(C)cc2)nc(-c(cc2)ccc2C(NCCc2c[nH]c3c2cccc3)=O)o1

InChI

InChI=1S/C29H27N3O2S/c1-19-7-13-24(14-8-19)35-18-27-20(2)34-29(32-27)22-11-9-21(10-12-22)28(33)30-16-15-23-17-31-26-6-4-3-5-25(23)26/h3-14,17,31H,15-16,18H2,1-2H3,(H,30,33)

InChI Key

CZCFTFZRYGDVOB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14917794

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.62

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.946

Distribution Coefficient, logD

5.946

Water Solubility, LogSw

-5.73

Polar Surface Area

52.215

Acid Dissociation Constant (pKa)

13.09

Base Dissociation Constant (pKb)

-2.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.20

E776-0102 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with E776-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E776-0102?
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What is the minimum amount of E776-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E776-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E776-0102
  • 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 E776-0102 available by request