E213-0411 Screening compound: N~2~-[3-(4-ethylpiperazino)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0411 Screening compound: N~2~-[3-(4-ethylpiperazino)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0411 Screening compound: N~2~-[3-(4-ethylpiperazino)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0411
N~2~-[3-(4-ethylpiperazino)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

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

E213-0411

Molecular Formula

C22H33N5O2S (C22 H33 N5 O2 S)

Compound Name

N~2~-[3-(4-ethylpiperazino)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

IUPAC name

N-[3-(4-ethylpiperazin-1-yl)propyl]-4-methyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-carboxamide

SMILES

CCN1CCN(CCCNC(c2c(C)c(C(N(CCCCC3)C3=N3)=O)c3s2)=O)CC1

InChI

InChI=1S/C22H33N5O2S/c1-3-25-12-14-26(15-13-25)10-7-9-23-20(28)19-16(2)18-21(30-19)24-17-8-5-4-6-11-27(17)22(18)29/h3-15H2,1-2H3,(H,23,28)

InChI Key

AIVMVWHYWGJMBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847143

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.416

Distribution Coefficient, logD

0.468

Water Solubility, LogSw

-1.76

Polar Surface Area

58.396

Acid Dissociation Constant (pKa)

13.10

Base Dissociation Constant (pKb)

8.30

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

68.20

E213-0411 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E213-0411 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0411?
Check Price and Availability of E213-0411, 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 E213-0411 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0411
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0411
  • 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 E213-0411 available by request