E213-0565 Screening compound: N~2~-[3-(2,6-dimethylpiperidino)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0565 Screening compound: N~2~-[3-(2,6-dimethylpiperidino)propyl]-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0565 Screening compound: N~2~-[3-(2,6-dimethylpiperidino)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 E213-0565
N~2~-[3-(2,6-dimethylpiperidino)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

E213-0565

Molecular Formula

C23H34N4O2S (C23 H34 N4 O2 S)

Compound Name

N~2~-[3-(2,6-dimethylpiperidino)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-(26-dimethylpiperidin-1-yl)propyl]-4-methyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-carboxamide

SMILES

CC1N(CCCNC(c2c(C)c(C(N(CCCCC3)C3=N3)=O)c3s2)=O)C(C)CCC1

InChI

InChI=1S/C23H34N4O2S/c1-15-9-7-10-16(2)26(15)14-8-12-24-21(28)20-17(3)19-22(30-20)25-18-11-5-4-6-13-27(18)23(19)29/h15-16H,4-14H2,1-3H3,(H,24,28)

InChI Key

PYUPMCOGYRCAGM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847237

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.61

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.873

Distribution Coefficient, logD

-0.227

Water Solubility, LogSw

-3.13

Polar Surface Area

53.415

Acid Dissociation Constant (pKa)

13.10

Base Dissociation Constant (pKb)

10.50

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

69.60

E213-0565 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 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
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E213-0565 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0565?
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What is the minimum amount of E213-0565 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0565
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0565
  • 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 E213-0565 available by request