A0062240 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

A0062240 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide
A0062240 Screening compound: N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062240
N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-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

A0062240

Molecular Formula

C27H29N7O5S3 (C27 H29 N7 O5 S3)

Compound Name

N-{[4-(4-ethoxyphenyl)-5-({[(1,3-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

IUPAC name

N-{[4-(4-ethoxyphenyl)-5-({[(13-thiazol-2-yl)carbamoyl]methyl}sulfanyl)-4H-124-triazol-3-yl]methyl}-4-(pyrrolidine-1-sulfonyl)benzamide

SMILES

CCOc(cc1)ccc1-n1c(SCC(Nc2nccs2)=O)nnc1CNC(c(cc1)ccc1S(N1CCCC1)(=O)=O)=O

InChI

InChI=1S/C27H29N7O5S3/c1-2-39-21-9-7-20(8-10-21)34-23(31-32-27(34)41-18-24(35)30-26-28-13-16-40-26)17-29-25(36)19-5-11-22(12-6-19)42(37,38)33-14-3-4-15-33/h5-13,16H,2-4,14-15,17-18H2,1H3,(H,29,36)(H,28,30,35)

InChI Key

HFMYBLXMWAZKEM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088095

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

627.77

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

2.895

Distribution Coefficient, logD

2.895

Water Solubility, LogSw

-3.58

Polar Surface Area

123.202

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.60

A0062240 in Drug Discovery

Included in Screening Libraries

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with A0062240 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of A0062240 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062240
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062240
  • 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 A0062240 available by request