K822-0401 Screening compound: ethyl 4-[2-({4-[(furan-2-yl)methyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

K822-0401 Screening compound: ethyl 4-[2-({4-[(furan-2-yl)methyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
K822-0401 Screening compound: ethyl 4-[2-({4-[(furan-2-yl)methyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound K822-0401
ethyl 4-[2-({4-[(furan-2-yl)methyl]-5-[(2-methyl-1H-indol-3-yl)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

K822-0401

Molecular Formula

C28H27N5O4S (C28 H27 N5 O4 S)

Compound Name

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

IUPAC name

ethyl 4-[2-({4-[(furan-2-yl)methyl]-5-[(2-methyl-1H-indol-3-yl)methyl]-4H-124-triazol-3-yl}sulfanyl)acetamido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(Cc2c(C)[nH]c3c2cccc3)n1Cc1ccco1)=O)=O

InChI

InChI=1S/C28H27N5O4S/c1-3-36-27(35)19-10-12-20(13-11-19)30-26(34)17-38-28-32-31-25(33(28)16-21-7-6-14-37-21)15-23-18(2)29-24-9-5-4-8-22(23)24/h4-14,29H,3,15-17H2,1-2H3,(H,30,34)

InChI Key

FHLCQWDHTMDFBZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15109603

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.62

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.049

Distribution Coefficient, logD

5.049

Water Solubility, LogSw

-4.83

Polar Surface Area

86.523

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

3.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.40

References: we are preparing a list of scientific research reports with K822-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K822-0401?
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What is the minimum amount of K822-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K822-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K822-0401
  • 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 K822-0401 available by request