S322-0121 Screening compound: ethyl 2-({4-(2-methoxyethyl)-5-[1-(phenylsulfonyl)-1H-indol-3-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate

S322-0121 Screening compound: ethyl 2-({4-(2-methoxyethyl)-5-[1-(phenylsulfonyl)-1H-indol-3-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate
S322-0121 Screening compound: ethyl 2-({4-(2-methoxyethyl)-5-[1-(phenylsulfonyl)-1H-indol-3-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound S322-0121
ethyl 2-({4-(2-methoxyethyl)-5-[1-(phenylsulfonyl)-1H-indol-3-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate

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

S322-0121

Molecular Formula

C25H28N4O5S2 (C25 H28 N4 O5 S2)

Compound Name

ethyl 2-({4-(2-methoxyethyl)-5-[1-(phenylsulfonyl)-1H-indol-3-yl]-4H-1,2,4-triazol-3-yl}sulfanyl)butanoate

IUPAC name

ethyl 2-({5-[1-(benzenesulfonyl)-1H-indol-3-yl]-4-(2-methoxyethyl)-4H-124-triazol-3-yl}sulfanyl)butanoate

SMILES

CCC(C(OCC)=O)Sc1nnc(-c(c2c3cccc2)cn3S(c2ccccc2)(=O)=O)n1CCOC

InChI

InChI=1S/C25H28N4O5S2/c1-4-22(24(30)34-5-2)35-25-27-26-23(28(25)15-16-33-3)20-17-29(21-14-10-9-13-19(20)21)36(31,32)18-11-7-6-8-12-18/h6-14,17,22H,4-5,15-16H2,1-3H3/t22-/m0/s1

InChI Key

BSAUJELWRYSIEC-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD27618033

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

528.65

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.512

Distribution Coefficient, logD

4.512

Water Solubility, LogSw

-4.10

Polar Surface Area

82.580

Acid Dissociation Constant (pKa)

17.84

Base Dissociation Constant (pKb)

1.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

S322-0121 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 S322-0121 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S322-0121?
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What is the minimum amount of S322-0121 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S322-0121
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S322-0121
  • 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 S322-0121 available by request