E213-0602 Screening compound: methyl 4-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}benzoate

E213-0602 Screening compound: methyl 4-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}benzoate
E213-0602 Screening compound: methyl 4-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-0602
methyl 4-{[(3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl)carbonyl]amino}benzoate

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

E213-0602

Molecular Formula

C21H21N3O4S (C21 H21 N3 O4 S)

Compound Name

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

IUPAC name

methyl 4-{4-methyl-2-oxo-6-thia-18-diazatricyclo[7.5.0.0^{37}]tetradeca-3(7)48-triene-5-amido}benzoate

SMILES

Cc1c(C(Nc(cc2)ccc2C(OC)=O)=O)sc(N=C2N3CCCCC2)c1C3=O

InChI

InChI=1S/C21H21N3O4S/c1-12-16-19(23-15-6-4-3-5-11-24(15)20(16)26)29-17(12)18(25)22-14-9-7-13(8-10-14)21(27)28-2/h7-10H,3-6,11H2,1-2H3,(H,22,25)

InChI Key

ROYCENUFFOSPBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847260

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.256

Distribution Coefficient, logD

3.216

Water Solubility, LogSw

-3.63

Polar Surface Area

70.887

Acid Dissociation Constant (pKa)

8.41

Base Dissociation Constant (pKb)

0.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

E213-0602 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

SH2 Library (10483 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Nervous system
  • Cardiovascular
  • Metabolic
  • Cancer
  • Endocrine
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Targets:
  • GPCR
  • Ion Channels
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E213-0602 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0602?
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What is the minimum amount of E213-0602 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0602
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0602
  • 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 E213-0602 available by request