K403-1099 Screening compound: 2,4-diethyl 3-methyl-5-{2-[(5-{[(thiophen-2-yl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}thiophene-2,4-dicarboxylate

K403-1099 Screening compound: 2,4-diethyl 3-methyl-5-{2-[(5-{[(thiophen-2-yl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}thiophene-2,4-dicarboxylate
K403-1099 Screening compound: 2,4-diethyl 3-methyl-5-{2-[(5-{[(thiophen-2-yl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}thiophene-2,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-1099
2,4-diethyl 3-methyl-5-{2-[(5-{[(thiophen-2-yl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}thiophene-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

K403-1099

Molecular Formula

C29H28F3N5O6S3 (C29 H28 F3 N5 O6 S3)

Compound Name

2,4-diethyl 3-methyl-5-{2-[(5-{[(thiophen-2-yl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]propanamido}thiophene-2,4-dicarboxylate

IUPAC name

24-diethyl 3-methyl-5-{2-[(5-{[(thiophen-2-yl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl)sulfanyl]propanamido}thiophene-24-dicarboxylate

SMILES

CCOC(c1c(NC(C(C)Sc2nnc(CNC(c3cccs3)=O)n2-c2cc(C(F)(F)F)ccc2)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C29H28F3N5O6S3/c1-5-42-26(40)21-15(3)22(27(41)43-6-2)46-25(21)34-23(38)16(4)45-28-36-35-20(14-33-24(39)19-11-8-12-44-19)37(28)18-10-7-9-17(13-18)29(30,31)32/h7-13,16H,5-6,14H2,1-4H3,(H,33,39)(H,34,38)/t16-/m0/s1

InChI Key

RIJXKALEZNNNNJ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04411451

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

695.76

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

17.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.381

Distribution Coefficient, logD

3.348

Water Solubility, LogSw

-5.52

Polar Surface Area

116.056

Acid Dissociation Constant (pKa)

5.37

Base Dissociation Constant (pKb)

2.79

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.00

K403-1099 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with K403-1099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-1099?
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What is the minimum amount of K403-1099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-1099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-1099
  • 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 K403-1099 available by request