4576-0108 Screening compound: 3-(cyclohexylamino)-1-(furan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

4576-0108 Screening compound: 3-(cyclohexylamino)-1-(furan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
4576-0108 Screening compound: 3-(cyclohexylamino)-1-(furan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4576-0108
3-(cyclohexylamino)-1-(furan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

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

4576-0108

Molecular Formula

C20H23N3O (C20 H23 N3 O)

Compound Name

3-(cyclohexylamino)-1-(furan-2-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile

IUPAC name

3-(cyclohexylamino)-1-(furan-2-yl)-5678-tetrahydroisoquinoline-4-carbonitrile

SMILES

N#Cc1c(NC2CCCCC2)nc(-c2ccco2)c2c1CCCC2

InChI

InChI=1S/C20H23N3O/c21-13-17-15-9-4-5-10-16(15)19(18-11-6-12-24-18)23-20(17)22-14-7-2-1-3-8-14/h6,11-12,14H,1-5,7-10H2,(H,22,23)

InChI Key

ZCYCPDHZZIWTFI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01565446

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

321.42

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.037

Distribution Coefficient, logD

5.037

Water Solubility, LogSw

-4.84

Polar Surface Area

45.508

Acid Dissociation Constant (pKa)

18.95

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

4576-0108 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS targets activity set (6557 compounds)

GPCR Targeted Library (31838 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

Akt-Targeted Library (14764 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Nervous system
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • GPCR
  • Ion Channels
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4576-0108 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4576-0108?
Check Price and Availability of 4576-0108, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4576-0108 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4576-0108
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4576-0108
  • 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 4576-0108 available by request