E213-0333 Screening compound: 3-methyl-N~2~-(5-methyl-3-isoxazolyl)-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0333 Screening compound: 3-methyl-N~2~-(5-methyl-3-isoxazolyl)-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0333 Screening compound: 3-methyl-N~2~-(5-methyl-3-isoxazolyl)-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 E213-0333
3-methyl-N~2~-(5-methyl-3-isoxazolyl)-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

E213-0333

Molecular Formula

C17H18N4O3S (C17 H18 N4 O3 S)

Compound Name

3-methyl-N~2~-(5-methyl-3-isoxazolyl)-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

IUPAC name

4-methyl-N-(5-methyl-12-oxazol-3-yl)-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-carboxamide

SMILES

Cc1cc(NC(c2c(C)c(C(N(CCCCC3)C3=N3)=O)c3s2)=O)no1

InChI

InChI=1S/C17H18N4O3S/c1-9-8-11(20-24-9)18-15(22)14-10(2)13-16(25-14)19-12-6-4-3-5-7-21(12)17(13)23/h8H,3-7H2,1-2H3,(H,18,20,22)

InChI Key

RGYOXJOYGFEGFQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847090

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.42

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.707

Distribution Coefficient, logD

1.348

Water Solubility, LogSw

-3.13

Polar Surface Area

71.509

Acid Dissociation Constant (pKa)

6.06

Base Dissociation Constant (pKb)

0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.20

E213-0333 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Angiogenesis library (14822 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Type II Kinase Inhibitors Library (6956 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E213-0333 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0333?
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What is the minimum amount of E213-0333 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0333
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0333
  • 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 E213-0333 available by request