E213-1053 Screening compound: 2-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-3-methyl-7,8-dihydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-4(6H)-one

E213-1053 Screening compound: 2-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-3-methyl-7,8-dihydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-4(6H)-one
E213-1053 Screening compound: 2-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-3-methyl-7,8-dihydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-4(6H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E213-1053
2-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-3-methyl-7,8-dihydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-4(6H)-one

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

E213-1053

Molecular Formula

C22H23ClN4O2S (C22 H23 ClN4 O2 S)

Compound Name

2-{[4-(5-chloro-2-methylphenyl)piperazino]carbonyl}-3-methyl-7,8-dihydropyrrolo[1,2-a]thieno[2,3-d]pyrimidin-4(6H)-one

IUPAC name

5-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-methyl-6-thia-18-diazatricyclo[7.3.0.0^{37}]dodeca-3(7)48-trien-2-one

SMILES

Cc1c(C(N(CC2)CCN2c2c(C)ccc(Cl)c2)=O)sc(N=C2N3CCC2)c1C3=O

InChI

InChI=1S/C22H23ClN4O2S/c1-13-5-6-15(23)12-16(13)25-8-10-26(11-9-25)22(29)19-14(2)18-20(30-19)24-17-4-3-7-27(17)21(18)28/h5-6,12H,3-4,7-11H2,1-2H3

InChI Key

VAZDPGZXBFNEDN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14847526

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.97

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.734

Distribution Coefficient, logD

3.734

Water Solubility, LogSw

-4.59

Polar Surface Area

46.265

Acid Dissociation Constant (pKa)

16.91

Base Dissociation Constant (pKb)

2.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

E213-1053 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Nucleic Acid Ligands (8311 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with E213-1053 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E213-1053?
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What is the minimum amount of E213-1053 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E213-1053
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E213-1053
  • 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 E213-1053 available by request