5587-0094 Screening compound: 4-[2-amino-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]benzene-1-sulfonamide

5587-0094 Screening compound: 4-[2-amino-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]benzene-1-sulfonamide
5587-0094 Screening compound: 4-[2-amino-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5587-0094
4-[2-amino-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]benzene-1-sulfonamide

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

5587-0094

Molecular Formula

C22H22N4O4S (C22 H22 N4 O4 S)

Compound Name

4-[2-amino-3-cyano-4-(furan-2-yl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinolin-1-yl]benzene-1-sulfonamide

IUPAC name

4-[2-amino-3-cyano-4-(furan-2-yl)-77-dimethyl-5-oxo-145678-hexahydroquinolin-1-yl]benzene-1-sulfonamide

SMILES

CC(C)(C1)CC(N(c(cc2)ccc2S(N)(=O)=O)C(N)=C(C2c3ccco3)C#N)=C2C1=O

InChI

InChI=1S/C22H22N4O4S/c1-22(2)10-16-20(17(27)11-22)19(18-4-3-9-30-18)15(12-23)21(24)26(16)13-5-7-14(8-6-13)31(25,28)29/h3-9,19H,10-11,24H2,1-2H3,(H2,25,28,29)/t19-/m1/s1

InChI Key

HQPWYIXXBTZYQI-LJQANCHMSA-N

MDL Number (MFCD)

MFCD03673935

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.51

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.335

Distribution Coefficient, logD

1.333

Water Solubility, LogSw

-2.08

Polar Surface Area

111.558

Acid Dissociation Constant (pKa)

10.01

Base Dissociation Constant (pKb)

-4.04

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

5587-0094 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

Carbonic Anhydrase II Library (4939 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5587-0094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5587-0094?
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What is the minimum amount of 5587-0094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5587-0094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5587-0094
  • 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 5587-0094 available by request