K403-0578 Screening compound: 2,4-diethyl 5-(2-{[4-(2,3-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylthiophene-2,4-dicarboxylate

K403-0578 Screening compound: 2,4-diethyl 5-(2-{[4-(2,3-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylthiophene-2,4-dicarboxylate
K403-0578 Screening compound: 2,4-diethyl 5-(2-{[4-(2,3-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylthiophene-2,4-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound K403-0578
2,4-diethyl 5-(2-{[4-(2,3-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-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

K403-0578

Molecular Formula

C31H32FN5O6S2 (C31 H32 FN5 O6 S2)

Compound Name

2,4-diethyl 5-(2-{[4-(2,3-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-3-methylthiophene-2,4-dicarboxylate

IUPAC name

24-diethyl 5-(2-{[4-(23-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-124-triazol-3-yl]sulfanyl}acetamido)-3-methylthiophene-24-dicarboxylate

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cc(F)ccc3)=O)n2-c2c(C)c(C)ccc2)=O)sc(C(OCC)=O)c1C)=O

InChI

InChI=1S/C31H32FN5O6S2/c1-6-42-29(40)25-19(5)26(30(41)43-7-2)45-28(25)34-24(38)16-44-31-36-35-23(37(31)22-13-8-10-17(3)18(22)4)15-33-27(39)20-11-9-12-21(32)14-20/h8-14H,6-7,15-16H2,1-5H3,(H,33,39)(H,34,38)

InChI Key

WKNHUOLOTWUFQR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410979

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

653.76

Hydrogen Bond Acceptors Count

13.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

16.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.145

Distribution Coefficient, logD

3.362

Water Solubility, LogSw

-5.15

Polar Surface Area

114.524

Acid Dissociation Constant (pKa)

5.62

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.00

K403-0578 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 K403-0578 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0578?
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What is the minimum amount of K403-0578 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0578
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0578
  • 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 K403-0578 available by request