8017-0043 Screening compound: 2-[7,7-dimethyl-2,5-dioxo-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

8017-0043 Screening compound: 2-[7,7-dimethyl-2,5-dioxo-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile
8017-0043 Screening compound: 2-[7,7-dimethyl-2,5-dioxo-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-0043
2-[7,7-dimethyl-2,5-dioxo-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-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

8017-0043

Molecular Formula

C25H26N2O2S2 (C25 H26 N2 O2 S2)

Compound Name

2-[7,7-dimethyl-2,5-dioxo-4-(thiophen-3-yl)-1,2,3,4,5,6,7,8-octahydroquinolin-1-yl]-4H,5H,6H,7H,8H-cyclohepta[b]thiophene-3-carbonitrile

IUPAC name

2-[77-dimethyl-25-dioxo-4-(thiophen-3-yl)-12345678-octahydroquinolin-1-yl]-4H5H6H7H8H-cyclohepta[b]thiophene-3-carbonitrile

SMILES

CC(C)(C1)CC(N(c(sc2c3CCCCC2)c3C#N)C(CC2c3cscc3)=O)=C2C1=O

InChI

InChI=1S/C25H26N2O2S2/c1-25(2)11-19-23(20(28)12-25)17(15-8-9-30-14-15)10-22(29)27(19)24-18(13-26)16-6-4-3-5-7-21(16)31-24/h8-9,14,17H,3-7,10-12H2,1-2H3/t17-/m1/s1

InChI Key

IHHBJHCBONLPSG-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD06013356

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

450.63

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.919

Distribution Coefficient, logD

4.919

Water Solubility, LogSw

-4.70

Polar Surface Area

47.981

Acid Dissociation Constant (pKa)

18.93

Base Dissociation Constant (pKb)

-5.08

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

8017-0043 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Akt-Targeted Library (14764 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 8017-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-0043?
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What is the minimum amount of 8017-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-0043
  • 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 8017-0043 available by request