C592-4026 Screening compound: ethyl 2-{2-[(5-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

C592-4026 Screening compound: ethyl 2-{2-[(5-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate
C592-4026 Screening compound: ethyl 2-{2-[(5-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-4026
ethyl 2-{2-[(5-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4-methyl-1,3-thiazole-5-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

C592-4026

Molecular Formula

C17H21N9O3S3 (C17 H21 N9 O3 S3)

Compound Name

ethyl 2-{2-[(5-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}-4-methyl-1,3-thiazole-5-carboxylate

IUPAC name

ethyl 2-{2-[(5-{[(46-diaminopyrimidin-2-yl)sulfanyl]methyl}-4-methyl-4H-124-triazol-3-yl)sulfanyl]acetamido}-4-methyl-13-thiazole-5-carboxylate

SMILES

CCOC(c1c(C)nc(NC(CSc2nnc(CSc3nc(N)cc(N)n3)n2C)=O)s1)=O

InChI

InChI=1S/C17H21N9O3S3/c1-4-29-14(28)13-8(2)20-16(32-13)23-12(27)7-31-17-25-24-11(26(17)3)6-30-15-21-9(18)5-10(19)22-15/h5H,4,6-7H2,1-3H3,(H,20,23,27)(H4,18,19,21,22)

InChI Key

KDPDJDUSMBDOMK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06407572

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.61

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

5.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

12

Partition Coefficient, logP

1.411

Distribution Coefficient, logD

1.094

Water Solubility, LogSw

-2.30

Polar Surface Area

139.119

Acid Dissociation Constant (pKa)

8.39

Base Dissociation Constant (pKb)

7.35

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

C592-4026 in Drug Discovery

Included in Screening Libraries

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C592-4026 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-4026?
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What is the minimum amount of C592-4026 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-4026
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-4026
  • 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 C592-4026 available by request