A0062190 Screening compound: ethyl 4-(2-{[4-(2-methoxyphenyl)-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

A0062190 Screening compound: ethyl 4-(2-{[4-(2-methoxyphenyl)-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
A0062190 Screening compound: ethyl 4-(2-{[4-(2-methoxyphenyl)-5-{[(thiophen-2-yl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound A0062190
ethyl 4-(2-{[4-(2-methoxyphenyl)-5-{[(thiophen-2-yl)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

A0062190

Molecular Formula

C26H25N5O5S2 (C26 H25 N5 O5 S2)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(CNC(c2cccs2)=O)n1-c(cccc1)c1OC)=O)=O

InChI

InChI=1S/C26H25N5O5S2/c1-3-36-25(34)17-10-12-18(13-11-17)28-23(32)16-38-26-30-29-22(15-27-24(33)21-9-6-14-37-21)31(26)19-7-4-5-8-20(19)35-2/h4-14H,3,15-16H2,1-2H3,(H,27,33)(H,28,32)

InChI Key

DQFZEUZFHNWYSD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02088087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

551.65

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.807

Distribution Coefficient, logD

3.807

Water Solubility, LogSw

-4.06

Polar Surface Area

102.624

Acid Dissociation Constant (pKa)

11.20

Base Dissociation Constant (pKb)

1.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.20

A0062190 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 A0062190 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound A0062190?
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What is the minimum amount of A0062190 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for A0062190
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for A0062190
  • 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 A0062190 available by request