C677-0124 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate

C677-0124 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate
C677-0124 Screening compound: ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0124
ethyl 2-[2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-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

C677-0124

Molecular Formula

C26H27N5O3S (C26 H27 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cccc1)c1NC(CSc1nnc(Cc2cccn2C)n1-c1ccc(C)cc1)=O)=O

InChI

InChI=1S/C26H27N5O3S/c1-4-34-25(33)21-9-5-6-10-22(21)27-24(32)17-35-26-29-28-23(16-20-8-7-15-30(20)3)31(26)19-13-11-18(2)12-14-19/h5-15H,4,16-17H2,1-3H3,(H,27,32)

InChI Key

UUTOABSQIKOQKW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471536

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

489.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.527

Distribution Coefficient, logD

4.516

Water Solubility, LogSw

-4.31

Polar Surface Area

71.792

Acid Dissociation Constant (pKa)

8.98

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

C677-0124 in Drug Discovery

Included in Screening Libraries

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C677-0124 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C677-0124?
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What is the minimum amount of C677-0124 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0124
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0124
  • 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 C677-0124 available by request