A0062360 Screening compound: N-{[4-(4-bromophenyl)-5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide

A0062360 Screening compound: N-{[4-(4-bromophenyl)-5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide
A0062360 Screening compound: N-{[4-(4-bromophenyl)-5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062360
N-{[4-(4-bromophenyl)-5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)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

A0062360

Molecular Formula

C31H31BrN6O4S2 (C31 H31 BrN6 O4 S2)

Compound Name

N-{[4-(4-bromophenyl)-5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide

IUPAC name

N-{[4-(4-bromophenyl)-5-{[2-(23-dihydro-1H-indol-1-yl)-2-oxoethyl]sulfanyl}-4H-124-triazol-3-yl]methyl}-4-(piperidine-1-sulfonyl)benzamide

SMILES

O=C(CSc1nnc(CNC(c(cc2)ccc2S(N2CCCCC2)(=O)=O)=O)n1-c(cc1)ccc1Br)N(CC1)c2c1cccc2

InChI

InChI=1S/C31H31BrN6O4S2/c32-24-10-12-25(13-11-24)38-28(34-35-31(38)43-21-29(39)37-19-16-22-6-2-3-7-27(22)37)20-33-30(40)23-8-14-26(15-9-23)44(41,42)36-17-4-1-5-18-36/h2-3,6-15H,1,4-5,16-21H2,(H,33,40)

InChI Key

JQOULZGBMTXDLY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

695.66

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

4.624

Distribution Coefficient, logD

4.624

Water Solubility, LogSw

-4.32

Polar Surface Area

97.508

Acid Dissociation Constant (pKa)

11.43

Base Dissociation Constant (pKb)

0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.00

A0062360 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with A0062360 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062360?
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What is the minimum amount of A0062360 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062360
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062360
  • 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 A0062360 available by request