A0062379 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide

A0062379 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
A0062379 Screening compound: N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062379
N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide

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

A0062379

Molecular Formula

C29H26F3N5O3S (C29 H26 F3 N5 O3 S)

Compound Name

N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide

IUPAC name

N-[(5-{[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide

SMILES

COc1ccc(CC(NCc(n2-c3cc(C(F)(F)F)ccc3)nnc2SCC(N(CC2)c3c2cccc3)=O)=O)cc1

InChI

InChI=1S/C29H26F3N5O3S/c1-40-23-11-9-19(10-12-23)15-26(38)33-17-25-34-35-28(37(25)22-7-4-6-21(16-22)29(30,31)32)41-18-27(39)36-14-13-20-5-2-3-8-24(20)36/h2-12,16H,13-15,17-18H2,1H3,(H,33,38)

InChI Key

HUHJGOPJEQVBKL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088124

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

581.62

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.386

Distribution Coefficient, logD

4.386

Water Solubility, LogSw

-4.30

Polar Surface Area

73.127

Acid Dissociation Constant (pKa)

12.82

Base Dissociation Constant (pKb)

3.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

24.10

A0062379 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with A0062379 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062379?
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What is the minimum amount of A0062379 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062379
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062379
  • 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 A0062379 available by request