3456-1983 Screening compound: 2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

3456-1983 Screening compound: 2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one
3456-1983 Screening compound: 2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3456-1983
2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

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

3456-1983

Molecular Formula

C30H31N5OS (C30 H31 N5 OS)

Compound Name

2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-one

IUPAC name

2-{[4-(prop-2-en-1-yl)-5-(pyridin-4-yl)-4H-124-triazol-3-yl]sulfanyl}-1-(224-trimethyl-4-phenyl-1234-tetrahydroquinolin-1-yl)ethan-1-one

SMILES

CC(C)(CC1(C)c2ccccc2)N(C(CSc2nnc(-c3ccncc3)n2CC=C)=O)c2c1cccc2

InChI

InChI=1S/C30H31N5OS/c1-5-19-34-27(22-15-17-31-18-16-22)32-33-28(34)37-20-26(36)35-25-14-10-9-13-24(25)30(4,21-29(35,2)3)23-11-7-6-8-12-23/h5-18H,1,19-21H2,2-4H3/t30-/m0/s1

InChI Key

DMYCYXPYRNMSNV-PMERELPUSA-N

MDL Number (MFCD)

MFCD01955727

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.68

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.290

Distribution Coefficient, logD

5.289

Water Solubility, LogSw

-5.30

Polar Surface Area

47.206

Acid Dissociation Constant (pKa)

19.81

Base Dissociation Constant (pKb)

4.90

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.70

3456-1983 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 3456-1983 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3456-1983?
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What is the minimum amount of 3456-1983 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3456-1983
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3456-1983
  • 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 3456-1983 available by request