E213-0391 Screening compound: ethyl 1-[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]-3-piperidinecarboxylate

E213-0391 Screening compound: ethyl 1-[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]-3-piperidinecarboxylate
E213-0391 Screening compound: ethyl 1-[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]-3-piperidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0391
ethyl 1-[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]-3-piperidinecarboxylate

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

E213-0391

Molecular Formula

C21H27N3O4S (C21 H27 N3 O4 S)

Compound Name

ethyl 1-[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]-3-piperidinecarboxylate

IUPAC name

ethyl 1-{4-methyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-carbonyl}piperidine-3-carboxylate

SMILES

CCOC(C(CCC1)CN1C(c1c(C)c(C(N(CCCCC2)C2=N2)=O)c2s1)=O)=O

InChI

InChI=1S/C21H27N3O4S/c1-3-28-21(27)14-8-7-10-23(12-14)20(26)17-13(2)16-18(29-17)22-15-9-5-4-6-11-24(15)19(16)25/h14H,3-12H2,1-2H3/t14-/m0/s1

InChI Key

YSEJNRARQSPFQK-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD14847127

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.498

Distribution Coefficient, logD

2.498

Water Solubility, LogSw

-2.34

Polar Surface Area

63.958

Acid Dissociation Constant (pKa)

21.62

Base Dissociation Constant (pKb)

2.63

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

E213-0391 in Drug Discovery

Included in Screening Libraries

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

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 E213-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0391?
Check Price and Availability of E213-0391, 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 E213-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0391
  • 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 E213-0391 available by request