C592-4006 Screening compound: ethyl 4-(2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

C592-4006 Screening compound: ethyl 4-(2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate
C592-4006 Screening compound: ethyl 4-(2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C592-4006
ethyl 4-(2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

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

C592-4006

Molecular Formula

C22H27N5O4S (C22 H27 N5 O4 S)

Compound Name

ethyl 4-(2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[4-(2-methoxyethyl)-5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4H-124-triazol-3-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(Cc2cccn2C)n1CCOC)=O)=O

InChI

InChI=1S/C22H27N5O4S/c1-4-31-21(29)16-7-9-17(10-8-16)23-20(28)15-32-22-25-24-19(27(22)12-13-30-3)14-18-6-5-11-26(18)2/h5-11H,4,12-15H2,1-3H3,(H,23,28)

InChI Key

ZXBMIUJYEVKSFJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04474300

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

457.55

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.052

Distribution Coefficient, logD

3.052

Water Solubility, LogSw

-3.35

Polar Surface Area

80.339

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

3.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

C592-4006 in Drug Discovery

Included in Screening Libraries

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

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with C592-4006 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C592-4006?
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What is the minimum amount of C592-4006 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C592-4006
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C592-4006
  • 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 C592-4006 available by request