K403-0199 Screening compound: ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

K403-0199 Screening compound: ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
K403-0199 Screening compound: ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0199
ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

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

K403-0199

Molecular Formula

C31H30F3N5O6S2 (C31 H30 F3 N5 O6 S2)

Compound Name

ethyl 2-{2-[(5-{[(3,5-dimethoxyphenyl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

ethyl 2-{2-[(5-{[(35-dimethoxyphenyl)formamido]methyl}-4-[3-(trifluoromethyl)phenyl]-4H-124-triazol-3-yl)sulfanyl]acetamido}-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cc(OC)cc(OC)c3)=O)n2-c2cc(C(F)(F)F)ccc2)=O)sc2c1CCC2)=O

InChI

InChI=1S/C31H30F3N5O6S2/c1-4-45-29(42)26-22-9-6-10-23(22)47-28(26)36-25(40)16-46-30-38-37-24(39(30)19-8-5-7-18(13-19)31(32,33)34)15-35-27(41)17-11-20(43-2)14-21(12-17)44-3/h5,7-8,11-14H,4,6,9-10,15-16H2,1-3H3,(H,35,41)(H,36,40)

InChI Key

QBEJUWGYCNYDJU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410662

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

689.74

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.367

Distribution Coefficient, logD

3.386

Water Solubility, LogSw

-5.45

Polar Surface Area

109.445

Acid Dissociation Constant (pKa)

5.42

Base Dissociation Constant (pKb)

0.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.30

K403-0199 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K403-0199 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0199?
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What is the minimum amount of K403-0199 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0199
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0199
  • 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 K403-0199 available by request