G539-0797 Screening compound: methyl 2-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)benzoate

G539-0797 Screening compound: methyl 2-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)benzoate
G539-0797 Screening compound: methyl 2-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound G539-0797
methyl 2-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)benzoate

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

G539-0797

Molecular Formula

C26H25FN2O3S (C26 H25 FN2 O3 S)

Compound Name

methyl 2-({[1-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-c]pyridin-2(1H)-yl]carbonyl}amino)benzoate

IUPAC name

methyl 2-{[6-(4-fluorophenyl)-8-thia-5-azatricyclo[7.4.0.0^{27}]trideca-1(9)2(7)-diene-5-carbonyl]amino}benzoate

SMILES

COC(c(cccc1)c1NC(N(CCc1c2sc3c1CCCC3)C2c(cc1)ccc1F)=O)=O

InChI

InChI=1S/C26H25FN2O3S/c1-32-25(30)20-7-2-4-8-21(20)28-26(31)29-15-14-19-18-6-3-5-9-22(18)33-24(19)23(29)16-10-12-17(27)13-11-16/h2,4,7-8,10-13,23H,3,5-6,9,14-15H2,1H3,(H,28,31)/t23-/m1/s1

InChI Key

GBBFLJIBMGYZKJ-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD15017416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

6.512

Distribution Coefficient, logD

6.512

Water Solubility, LogSw

-5.72

Polar Surface Area

46.097

Acid Dissociation Constant (pKa)

10.43

Base Dissociation Constant (pKb)

-3.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.80

G539-0797 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with G539-0797 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G539-0797?
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What is the minimum amount of G539-0797 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G539-0797
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G539-0797
  • 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 G539-0797 available by request