K403-0875 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate

K403-0875 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate
K403-0875 Screening compound: 2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0875
2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate

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

K403-0875

Molecular Formula

C31H39N5O7S2 (C31 H39 N5 O7 S2)

Compound Name

2,4-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-methoxyphenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}-3-methylthiophene-2,4-dicarboxylate

IUPAC name

24-diethyl 5-{2-[(4-cyclohexyl-5-{[(4-methoxyphenyl)formamido]methyl}-4H-124-triazol-3-yl)sulfanyl]propanamido}-3-methylthiophene-24-dicarboxylate

SMILES

CCOC(c1c(NC(C(C)Sc2nnc(CNC(c(cc3)ccc3OC)=O)n2C2CCCCC2)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C31H39N5O7S2/c1-6-42-29(39)24-18(3)25(30(40)43-7-2)45-28(24)33-26(37)19(4)44-31-35-34-23(36(31)21-11-9-8-10-12-21)17-32-27(38)20-13-15-22(41-5)16-14-20/h13-16,19,21H,6-12,17H2,1-5H3,(H,32,38)(H,33,37)/t19-/m0/s1

InChI Key

XPEILFBDADFBCL-IBGZPJMESA-N

MDL Number (MFCD)

MFCD04411253

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

657.81

Hydrogen Bond Acceptors Count

14.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

5.000

Distribution Coefficient, logD

2.876

Water Solubility, LogSw

-4.58

Polar Surface Area

122.415

Acid Dissociation Constant (pKa)

5.28

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.40

K403-0875 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with K403-0875 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0875?
Check Price and Availability of K403-0875, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K403-0875 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0875
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0875
  • 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 K403-0875 available by request