8008-7676 Screening compound: methyl 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

8008-7676 Screening compound: methyl 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
8008-7676 Screening compound: methyl 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-7676
methyl 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

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

8008-7676

Molecular Formula

C28H27N3O5S (C28 H27 N3 O5 S)

Compound Name

methyl 2-[2-amino-4-(1,3-benzodioxol-5-yl)-3-cyano-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

IUPAC name

methyl 2-[2-amino-4-(2H-13-benzodioxol-5-yl)-3-cyano-5-oxo-145678-hexahydroquinolin-1-yl]-4H5H6H7H8H-cyclohepta[b]thiophene-3-carboxylate

SMILES

COC(c1c(N(C(CCC2)=C(C3c(cc4)cc5c4OCO5)C2=O)C(N)=C3C#N)sc2c1CCCCC2)=O

InChI

InChI=1S/C28H27N3O5S/c1-34-28(33)24-16-6-3-2-4-9-22(16)37-27(24)31-18-7-5-8-19(32)25(18)23(17(13-29)26(31)30)15-10-11-20-21(12-15)36-14-35-20/h10-12,23H,2-9,14,30H2,1H3/t23-/m0/s1

InChI Key

ONIUFLUGVQYCQL-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD01465172

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.542

Distribution Coefficient, logD

4.542

Water Solubility, LogSw

-4.71

Polar Surface Area

91.987

Acid Dissociation Constant (pKa)

18.04

Base Dissociation Constant (pKb)

-7.32

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.29

8008-7676 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antimitotic Tubulin Library (17355 compounds)

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

C-Met Library (15277 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 8008-7676 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-7676?
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What is the minimum amount of 8008-7676 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-7676
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-7676
  • 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 8008-7676 available by request