E138-0974 Screening compound: methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

E138-0974 Screening compound: methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
E138-0974 Screening compound: methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E138-0974
methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-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

E138-0974

Molecular Formula

C13H20N2O4S (C13 H20 N2 O4 S)

Compound Name

methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

IUPAC name

methyl 4-(azepane-1-sulfonyl)-1-methyl-1H-pyrrole-2-carboxylate

SMILES

Cn1c(C(OC)=O)cc(S(N2CCCCCC2)(=O)=O)c1

InChI

InChI=1S/C13H20N2O4S/c1-14-10-11(9-12(14)13(16)19-2)20(17,18)15-7-5-3-4-6-8-15/h9-10H,3-8H2,1-2H3

InChI Key

ICJVZKQXLJWUIT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14841420

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

300.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.420

Distribution Coefficient, logD

1.420

Water Solubility, LogSw

-2.02

Polar Surface Area

55.764

Acid Dissociation Constant (pKa)

27.74

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.50

E138-0974 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Structure:
  • Pool

References: we are preparing a list of scientific research reports with E138-0974 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E138-0974?
Check Price and Availability of E138-0974, 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 E138-0974 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E138-0974
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E138-0974
  • 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 E138-0974 available by request