5991-0053 Screening compound: 7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

5991-0053 Screening compound: 7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
5991-0053 Screening compound: 7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0053
7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-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

5991-0053

Molecular Formula

C26H25ClN2O3 (C26 H25 ClN2 O3)

Compound Name

7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

IUPAC name

7-(4-chlorophenyl)-4-(4-ethoxy-3-methoxyphenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carbonitrile

SMILES

CCOc(ccc(C1C(C#N)=C(C)NC(CC(C2)c(cc3)ccc3Cl)=C1C2=O)c1)c1OC

InChI

InChI=1S/C26H25ClN2O3/c1-4-32-23-10-7-17(13-24(23)31-3)25-20(14-28)15(2)29-21-11-18(12-22(30)26(21)25)16-5-8-19(27)9-6-16/h5-10,13,18,25,29H,4,11-12H2,1-3H3

InChI Key

JWNJZGYKYFQTBK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01445635

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.95

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.031

Distribution Coefficient, logD

1.937

Water Solubility, LogSw

-5.33

Polar Surface Area

55.547

Acid Dissociation Constant (pKa)

4.31

Base Dissociation Constant (pKb)

-3.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.80

5991-0053 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

C-Met Library (15277 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Others
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5991-0053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0053?
Check Price and Availability of 5991-0053, 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 5991-0053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0053
  • 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 5991-0053 available by request