K403-0579 Screening compound: ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

K403-0579 Screening compound: ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
K403-0579 Screening compound: ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-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 K403-0579
ethyl 2-(2-{[4-(2,5-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-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

K403-0579

Molecular Formula

C30H30FN5O4S2 (C30 H30 FN5 O4 S2)

Compound Name

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

IUPAC name

ethyl 2-(2-{[4-(25-dimethylphenyl)-5-{[(3-fluorophenyl)formamido]methyl}-4H-124-triazol-3-yl]sulfanyl}acetamido)-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nnc(CNC(c3cc(F)ccc3)=O)n2-c2c(C)ccc(C)c2)=O)sc2c1CCC2)=O

InChI

InChI=1S/C30H30FN5O4S2/c1-4-40-29(39)26-21-9-6-10-23(21)42-28(26)33-25(37)16-41-30-35-34-24(36(30)22-13-17(2)11-12-18(22)3)15-32-27(38)19-7-5-8-20(31)14-19/h5,7-8,11-14H,4,6,9-10,15-16H2,1-3H3,(H,32,38)(H,33,37)

InChI Key

WRYQNQPGIFZNMV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04410980

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

607.73

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

5.331

Distribution Coefficient, logD

3.350

Water Solubility, LogSw

-5.33

Polar Surface Area

94.057

Acid Dissociation Constant (pKa)

5.42

Base Dissociation Constant (pKb)

1.71

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.00

K403-0579 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with K403-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K403-0579?
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What is the minimum amount of K403-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K403-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K403-0579
  • 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 K403-0579 available by request