G813-0017 Screening compound: 2-[({3-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)sulfanyl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

G813-0017 Screening compound: 2-[({3-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)sulfanyl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
G813-0017 Screening compound: 2-[({3-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)sulfanyl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound G813-0017
2-[({3-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)sulfanyl]-1-(1,2,3,4-tetrahydroisoquinolin-2-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

G813-0017

Molecular Formula

C24H28N4OS (C24 H28 N4 OS)

Compound Name

2-[({3-cyclohexyl-3H-imidazo[4,5-b]pyridin-2-yl}methyl)sulfanyl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

IUPAC name

2-[({3-cyclohexyl-3H-imidazo[45-b]pyridin-2-yl}methyl)sulfanyl]-1-(1234-tetrahydroisoquinolin-2-yl)ethan-1-one

SMILES

O=C(CSCc(n1C2CCCCC2)nc2c1nccc2)N(CC1)Cc2c1cccc2

InChI

InChI=1S/C24H28N4OS/c29-23(27-14-12-18-7-4-5-8-19(18)15-27)17-30-16-22-26-21-11-6-13-25-24(21)28(22)20-9-2-1-3-10-20/h4-8,11,13,20H,1-3,9-10,12,14-17H2

InChI Key

DNOJYZAQWVHZAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15038652

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.58

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.534

Distribution Coefficient, logD

4.534

Water Solubility, LogSw

-4.27

Polar Surface Area

37.409

Acid Dissociation Constant (pKa)

18.50

Base Dissociation Constant (pKb)

2.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

G813-0017 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • 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 G813-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G813-0017?
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What is the minimum amount of G813-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G813-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G813-0017
  • 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 G813-0017 available by request