E213-1002 Screening compound: N~2~-[3-(2-ethylpiperidino)propyl]-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

E213-1002 Screening compound: N~2~-[3-(2-ethylpiperidino)propyl]-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide
E213-1002 Screening compound: N~2~-[3-(2-ethylpiperidino)propyl]-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-1002
N~2~-[3-(2-ethylpiperidino)propyl]-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-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

E213-1002

Molecular Formula

C21H30N4O2S (C21 H30 N4 O2 S)

Compound Name

N~2~-[3-(2-ethylpiperidino)propyl]-3-methyl-4-oxo-4,6,7,8-tetrahydropyrrolo[1,2-a]thieno[2,3-d]pyrimidine-2-carboxamide

IUPAC name

N-[3-(2-ethylpiperidin-1-yl)propyl]-4-methyl-2-oxo-6-thia-18-diazatricyclo[7.3.0.0^{37}]dodeca-3(7)48-triene-5-carboxamide

SMILES

CCC1N(CCCNC(c2c(C)c(C(N(CCC3)C3=N3)=O)c3s2)=O)CCCC1

InChI

InChI=1S/C21H30N4O2S/c1-3-15-8-4-5-11-24(15)12-7-10-22-19(26)18-14(2)17-20(28-18)23-16-9-6-13-25(16)21(17)27/h15H,3-13H2,1-2H3,(H,22,26)/t15-/m0/s1

InChI Key

IKKNCWJQIJMOKO-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14847521

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.247

Distribution Coefficient, logD

-0.620

Water Solubility, LogSw

-2.43

Polar Surface Area

54.706

Acid Dissociation Constant (pKa)

13.10

Base Dissociation Constant (pKb)

10.27

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

E213-1002 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E213-1002 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-1002?
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What is the minimum amount of E213-1002 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-1002
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-1002
  • 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 E213-1002 available by request