E213-0390 Screening compound: 2-{[4-(4-fluorophenyl)piperazino]carbonyl}-3-methyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one

E213-0390 Screening compound: 2-{[4-(4-fluorophenyl)piperazino]carbonyl}-3-methyl-7,8,9,10-tetrahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-4(6H)-one
E213-0390 Screening compound: 2-{[4-(4-fluorophenyl)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 E213-0390
2-{[4-(4-fluorophenyl)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

E213-0390

Molecular Formula

C23H25FN4O2S (C23 H25 FN4 O2 S)

Compound Name

2-{[4-(4-fluorophenyl)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-fluorophenyl)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)ccc2F)=O)sc(N=C2N3CCCCC2)c1C3=O

InChI

InChI=1S/C23H25FN4O2S/c1-15-19-21(25-18-5-3-2-4-10-28(18)22(19)29)31-20(15)23(30)27-13-11-26(12-14-27)17-8-6-16(24)7-9-17/h6-9H,2-5,10-14H2,1H3

InChI Key

VVRCOPMOCSACFE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847126

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

440.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.335

Distribution Coefficient, logD

3.335

Water Solubility, LogSw

-3.61

Polar Surface Area

46.531

Acid Dissociation Constant (pKa)

21.62

Base Dissociation Constant (pKb)

2.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

43.50

E213-0390 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Nucleic Acid Ligands (8311 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system
  • Nervous system
  • Cardiovascular
  • Metabolic
Targets:
  • Kinases
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E213-0390 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0390?
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What is the minimum amount of E213-0390 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0390
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0390
  • 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 E213-0390 available by request