E213-0395 Screening compound: 2-{[4-(4-methoxyphenyl)piperazino]carbonyl}-3-methyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one

E213-0395 Screening compound: 2-{[4-(4-methoxyphenyl)piperazino]carbonyl}-3-methyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one
E213-0395 Screening compound: 2-{[4-(4-methoxyphenyl)piperazino]carbonyl}-3-methyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0395
2-{[4-(4-methoxyphenyl)piperazino]carbonyl}-3-methyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one

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

E213-0395

Molecular Formula

C24H28N4O3S (C24 H28 N4 O3 S)

Compound Name

2-{[4-(4-methoxyphenyl)piperazino]carbonyl}-3-methyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one

IUPAC name

5-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-2-one

SMILES

Cc1c(C(N(CC2)CCN2c(cc2)ccc2OC)=O)sc(N=C2N3CCCCC2)c1C3=O

InChI

InChI=1S/C24H28N4O3S/c1-16-20-22(25-19-6-4-3-5-11-28(19)23(20)29)32-21(16)24(30)27-14-12-26(13-15-27)17-7-9-18(31-2)10-8-17/h7-10H,3-6,11-15H2,1-2H3

InChI Key

MRRPYNOXBCXJQD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.289

Distribution Coefficient, logD

3.289

Water Solubility, LogSw

-3.57

Polar Surface Area

54.074

Acid Dissociation Constant (pKa)

21.62

Base Dissociation Constant (pKb)

7.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.80

E213-0395 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Therapeutical areas:
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • GPCR
  • Ion Channels
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E213-0395 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0395?
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What is the minimum amount of E213-0395 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0395
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0395
  • 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 E213-0395 available by request