C738-0277 Screening compound: ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate

C738-0277 Screening compound: ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate
C738-0277 Screening compound: ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C738-0277
ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-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

C738-0277

Molecular Formula

C21H26N2O4 (C21 H26 N2 O4)

Compound Name

ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-3,4-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate

IUPAC name

ethyl 1-(2-{[2-(3-methylphenyl)ethyl]amino}-34-dioxocyclobut-1-en-1-yl)piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(C(C1=O)=O)=C1NCCc1cc(C)ccc1)=O

InChI

InChI=1S/C21H26N2O4/c1-3-27-21(26)16-8-5-11-23(13-16)18-17(19(24)20(18)25)22-10-9-15-7-4-6-14(2)12-15/h4,6-7,12,16,22H,3,5,8-11,13H2,1-2H3/t16-/m0/s1

InChI Key

HIASAUPOAQGIDS-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14790513

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

370.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.786

Distribution Coefficient, logD

2.786

Water Solubility, LogSw

-3.09

Polar Surface Area

61.387

Acid Dissociation Constant (pKa)

10.41

Base Dissociation Constant (pKb)

4.25

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.60

C738-0277 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
  • Pool
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with C738-0277 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C738-0277?
Check Price and Availability of C738-0277, 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 C738-0277 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C738-0277
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C738-0277
  • 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 C738-0277 available by request