E213-0549 Screening compound: ethyl 2-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}propanoate

E213-0549 Screening compound: ethyl 2-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}propanoate
E213-0549 Screening compound: ethyl 2-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}propanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0549
ethyl 2-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}propanoate

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

E213-0549

Molecular Formula

C18H23N3O4S (C18 H23 N3 O4 S)

Compound Name

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

IUPAC name

ethyl 2-({4-methyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-trien-5-yl}formamido)propanoate

SMILES

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

InChI

InChI=1S/C18H23N3O4S/c1-4-25-18(24)11(3)19-15(22)14-10(2)13-16(26-14)20-12-8-6-5-7-9-21(12)17(13)23/h11H,4-9H2,1-3H3,(H,19,22)/t11-/m0/s1

InChI Key

MDHZDLOHHOGTKD-NSHDSACASA-N

MDL Number (MFCD)

MFCD14847226

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.083

Distribution Coefficient, logD

2.083

Water Solubility, LogSw

-2.43

Polar Surface Area

71.224

Acid Dissociation Constant (pKa)

11.36

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.60

E213-0549 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
  • Ion Channels
  • GPCR
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E213-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0549?
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What is the minimum amount of E213-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0549
  • 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 E213-0549 available by request