E213-0458 Screening compound: N~2~-(4-methoxybenzyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide

E213-0458 Screening compound: N~2~-(4-methoxybenzyl)-3-methyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepine-2-carboxamide
E213-0458 Screening compound: N~2~-(4-methoxybenzyl)-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 E213-0458
N~2~-(4-methoxybenzyl)-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

E213-0458

Molecular Formula

C21H23N3O3S (C21 H23 N3 O3 S)

Compound Name

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

SMILES

Cc1c(C(NCc(cc2)ccc2OC)=O)sc(N=C2N3CCCCC2)c1C3=O

InChI

InChI=1S/C21H23N3O3S/c1-13-17-20(23-16-6-4-3-5-11-24(16)21(17)26)28-18(13)19(25)22-12-14-7-9-15(27-2)10-8-14/h7-10H,3-6,11-12H2,1-2H3,(H,22,25)

InChI Key

AXIDQOJUZAQHIY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD10625123

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.945

Distribution Coefficient, logD

2.945

Water Solubility, LogSw

-3.36

Polar Surface Area

58.579

Acid Dissociation Constant (pKa)

11.59

Base Dissociation Constant (pKb)

1.97

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E213-0458 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Purinergic Library (3321 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with E213-0458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-0458?
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What is the minimum amount of E213-0458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-0458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-0458
  • 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 E213-0458 available by request