5400-0986 Screening compound: ethyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

5400-0986 Screening compound: ethyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
5400-0986 Screening compound: ethyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5400-0986
ethyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

5400-0986

Molecular Formula

C23H26N4O3S3 (C23 H26 N4 O3 S3)

Compound Name

ethyl 2-({2-[(4-amino-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl}amino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-[2-({3-amino-8-thia-46-diazatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)35-tetraen-5-yl}sulfanyl)acetamido]-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(CSc2nc(N)c(c(CCCC3)c3s3)c3n2)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C23H26N4O3S3/c1-2-30-22(29)18-13-8-4-6-10-15(13)33-21(18)25-16(28)11-31-23-26-19(24)17-12-7-3-5-9-14(12)32-20(17)27-23/h2-11H2,1H3,(H,25,28)(H2,24,26,27)

InChI Key

ICUHWBBSYXLEDQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03650844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

502.68

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.332

Distribution Coefficient, logD

3.308

Water Solubility, LogSw

-5.25

Polar Surface Area

82.600

Acid Dissociation Constant (pKa)

5.38

Base Dissociation Constant (pKb)

2.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

47.80

5400-0986 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5400-0986 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5400-0986?
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What is the minimum amount of 5400-0986 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5400-0986
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5400-0986
  • 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 5400-0986 available by request