A0062131 Screening compound: ethyl 4-(2-{[4-(2-methoxyphenyl)-5-({[4-(pyrrolidine-1-sulfonyl)phenyl]formamido}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

A0062131 Screening compound: ethyl 4-(2-{[4-(2-methoxyphenyl)-5-({[4-(pyrrolidine-1-sulfonyl)phenyl]formamido}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
A0062131 Screening compound: ethyl 4-(2-{[4-(2-methoxyphenyl)-5-({[4-(pyrrolidine-1-sulfonyl)phenyl]formamido}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062131
ethyl 4-(2-{[4-(2-methoxyphenyl)-5-({[4-(pyrrolidine-1-sulfonyl)phenyl]formamido}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

A0062131

Molecular Formula

C32H34N6O7S2 (C32 H34 N6 O7 S2)

Compound Name

ethyl 4-(2-{[4-(2-methoxyphenyl)-5-({[4-(pyrrolidine-1-sulfonyl)phenyl]formamido}methyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[4-(2-methoxyphenyl)-5-({[4-(pyrrolidine-1-sulfonyl)phenyl]formamido}methyl)-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(CNC(c(cc2)ccc2S(N2CCCC2)(=O)=O)=O)n1-c(cccc1)c1OC)=O)=O

InChI

InChI=1S/C32H34N6O7S2/c1-3-45-31(41)23-10-14-24(15-11-23)34-29(39)21-46-32-36-35-28(38(32)26-8-4-5-9-27(26)44-2)20-33-30(40)22-12-16-25(17-13-22)47(42,43)37-18-6-7-19-37/h4-5,8-17H,3,6-7,18-21H2,1-2H3,(H,33,40)(H,34,39)

InChI Key

KWTICYZUONWSGF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

678.79

Hydrogen Bond Acceptors Count

16.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

13

Partition Coefficient, logP

3.739

Distribution Coefficient, logD

3.739

Water Solubility, LogSw

-4.07

Polar Surface Area

133.683

Acid Dissociation Constant (pKa)

11.20

Base Dissociation Constant (pKb)

3.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.10

A0062131 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 A0062131 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062131?
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What is the minimum amount of A0062131 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062131
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062131
  • 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 A0062131 available by request