6161-0053 Screening compound: N-(3,5-dimethylphenyl)-2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

6161-0053 Screening compound: N-(3,5-dimethylphenyl)-2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide
6161-0053 Screening compound: N-(3,5-dimethylphenyl)-2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 6161-0053
N-(3,5-dimethylphenyl)-2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-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

6161-0053

Molecular Formula

C24H25N5OS (C24 H25 N5 OS)

Compound Name

N-(3,5-dimethylphenyl)-2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetamide

IUPAC name

N-(35-dimethylphenyl)-2-({5-[(1H-indol-3-yl)methyl]-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl}sulfanyl)acetamide

SMILES

Cc1cc(NC(CSc2nnc(Cc3c[nH]c4c3cccc4)n2CC=C)=O)cc(C)c1

InChI

InChI=1S/C24H25N5OS/c1-4-9-29-22(13-18-14-25-21-8-6-5-7-20(18)21)27-28-24(29)31-15-23(30)26-19-11-16(2)10-17(3)12-19/h4-8,10-12,14,25H,1,9,13,15H2,2-3H3,(H,26,30)

InChI Key

FUILNNMJKFHATP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14711217

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.560

Distribution Coefficient, logD

4.560

Water Solubility, LogSw

-4.32

Polar Surface Area

58.215

Acid Dissociation Constant (pKa)

13.16

Base Dissociation Constant (pKb)

2.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

6161-0053 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Infections
  • Immune system
  • animal
Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 6161-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6161-0053?
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What is the minimum amount of 6161-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6161-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6161-0053
  • 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 6161-0053 available by request