8013-8086 Screening compound: N~2~-(3-acetylphenyl)-3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

8013-8086 Screening compound: N~2~-(3-acetylphenyl)-3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide
8013-8086 Screening compound: N~2~-(3-acetylphenyl)-3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-8086
N~2~-(3-acetylphenyl)-3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-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

8013-8086

Molecular Formula

C21H21N3O2S (C21 H21 N3 O2 S)

Compound Name

N~2~-(3-acetylphenyl)-3-amino-6,7,8,9-tetrahydro-5H-cyclohepta[b]thieno[3,2-e]pyridine-2-carboxamide

IUPAC name

N-(3-acetylphenyl)-6-amino-4-thia-2-azatricyclo[7.5.0.0^{37}]tetradeca-13(7)58-tetraene-5-carboxamide

SMILES

CC(c1cccc(NC(c(sc2nc(CCCCC3)c3cc22)c2N)=O)c1)=O

InChI

InChI=1S/C21H21N3O2S/c1-12(25)13-7-5-8-15(10-13)23-20(26)19-18(22)16-11-14-6-3-2-4-9-17(14)24-21(16)27-19/h5,7-8,10-11H,2-4,6,9,22H2,1H3,(H,23,26)

InChI Key

KOOWWCXGDCCKCP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03081528

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

379.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.297

Distribution Coefficient, logD

4.296

Water Solubility, LogSw

-4.44

Polar Surface Area

68.015

Acid Dissociation Constant (pKa)

10.61

Base Dissociation Constant (pKb)

4.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.57

8013-8086 in Drug Discovery

Included in Screening Libraries

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 8013-8086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-8086?
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What is the minimum amount of 8013-8086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-8086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-8086
  • 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 8013-8086 available by request