5139-0071 Screening compound: 7-tert-butyl-3-(3,4-dimethoxybenzoyl)-1,2-bis(propane-1-sulfonyl)indolizine

5139-0071 Screening compound: 7-tert-butyl-3-(3,4-dimethoxybenzoyl)-1,2-bis(propane-1-sulfonyl)indolizine
5139-0071 Screening compound: 7-tert-butyl-3-(3,4-dimethoxybenzoyl)-1,2-bis(propane-1-sulfonyl)indolizine alternative view

Chemical Structure Depiction of ChemDiv screening compound 5139-0071
7-tert-butyl-3-(3,4-dimethoxybenzoyl)-1,2-bis(propane-1-sulfonyl)indolizine

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

5139-0071

Molecular Formula

C27H35NO7S2 (C27 H35 NO7 S2)

Compound Name

7-tert-butyl-3-(3,4-dimethoxybenzoyl)-1,2-bis(propane-1-sulfonyl)indolizine

IUPAC name

7-tert-butyl-3-(34-dimethoxybenzoyl)-12-bis(propane-1-sulfonyl)indolizine

SMILES

CCCS(c1c(cc(C(C)(C)C)cc2)n2c(C(c(cc2)cc(OC)c2OC)=O)c1S(CCC)(=O)=O)(=O)=O

InChI

InChI=1S/C27H35NO7S2/c1-8-14-36(30,31)25-20-17-19(27(3,4)5)12-13-28(20)23(26(25)37(32,33)15-9-2)24(29)18-10-11-21(34-6)22(16-18)35-7/h10-13,16-17H,8-9,14-15H2,1-7H3

InChI Key

XCHAASNWXPUTEA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03372623

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

549.71

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.289

Distribution Coefficient, logD

4.289

Water Solubility, LogSw

-4.38

Polar Surface Area

85.497

Acid Dissociation Constant (pKa)

21.51

Base Dissociation Constant (pKb)

3.62

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

44.40

5139-0071 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Kinases Annotated Library (2415 compounds)

Selective Target Activity Profiling Library (14702 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

References: we are preparing a list of scientific research reports with 5139-0071 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5139-0071?
Check Price and Availability of 5139-0071, 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 5139-0071 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5139-0071
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5139-0071
  • 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 5139-0071 available by request