5312-0001 Screening compound: ethyl 4-[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-amido]benzoate

5312-0001 Screening compound: ethyl 4-[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-amido]benzoate
5312-0001 Screening compound: ethyl 4-[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-amido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5312-0001
ethyl 4-[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-amido]benzoate

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

5312-0001

Molecular Formula

C28H28N2O5 (C28 H28 N2 O5)

Compound Name

ethyl 4-[7,7-dimethyl-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-amido]benzoate

IUPAC name

ethyl 4-[77-dimethyl-1-(4-methylphenyl)-25-dioxo-125678-hexahydroquinoline-3-amido]benzoate

SMILES

CCOC(c(cc1)ccc1NC(C1=CC(C(CC(C)(C)C2)=O)=C2N(c2ccc(C)cc2)C1=O)=O)=O

InChI

InChI=1S/C28H28N2O5/c1-5-35-27(34)18-8-10-19(11-9-18)29-25(32)22-14-21-23(15-28(3,4)16-24(21)31)30(26(22)33)20-12-6-17(2)7-13-20/h6-14H,5,15-16H2,1-4H3,(H,29,32)

InChI Key

QKPFPFGLQUTHAV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03705869

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

472.54

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.538

Distribution Coefficient, logD

4.319

Water Solubility, LogSw

-4.25

Polar Surface Area

72.425

Acid Dissociation Constant (pKa)

7.58

Base Dissociation Constant (pKb)

-5.57

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

5312-0001 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

C-Met Library (15277 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
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 5312-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5312-0001?
Check Price and Availability of 5312-0001, 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 5312-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5312-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5312-0001
  • 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 5312-0001 available by request