C677-0128 Screening compound: N-(3-acetamidophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

C677-0128 Screening compound: N-(3-acetamidophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
C677-0128 Screening compound: N-(3-acetamidophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C677-0128
N-(3-acetamidophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

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

C677-0128

Molecular Formula

C25H26N6O2S (C25 H26 N6 O2 S)

Compound Name

N-(3-acetamidophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-(3-acetamidophenyl)-2-({5-[(1-methyl-1H-pyrrol-2-yl)methyl]-4-(4-methylphenyl)-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

CC(Nc1cccc(NC(CSc2nnc(Cc3cccn3C)n2-c2ccc(C)cc2)=O)c1)=O

InChI

InChI=1S/C25H26N6O2S/c1-17-9-11-21(12-10-17)31-23(15-22-8-5-13-30(22)3)28-29-25(31)34-16-24(33)27-20-7-4-6-19(14-20)26-18(2)32/h4-14H,15-16H2,1-3H3,(H,26,32)(H,27,33)

InChI Key

JRVMLGRTYKGXBF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471540

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

474.59

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.464

Distribution Coefficient, logD

3.464

Water Solubility, LogSw

-3.75

Polar Surface Area

74.998

Acid Dissociation Constant (pKa)

13.48

Base Dissociation Constant (pKb)

3.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C677-0128 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Immunological Library (6760 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C677-0128 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C677-0128?
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What is the minimum amount of C677-0128 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C677-0128
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C677-0128
  • 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 C677-0128 available by request