G613-0086 Screening compound: 5-(2H-1,3-benzodioxole-5-carbonyl)-N2-(4-ethoxyphenyl)-3-(4-methylbenzenesulfonyl)thiophene-2,4-diamine

G613-0086 Screening compound: 5-(2H-1,3-benzodioxole-5-carbonyl)-N2-(4-ethoxyphenyl)-3-(4-methylbenzenesulfonyl)thiophene-2,4-diamine
G613-0086 Screening compound: 5-(2H-1,3-benzodioxole-5-carbonyl)-N2-(4-ethoxyphenyl)-3-(4-methylbenzenesulfonyl)thiophene-2,4-diamine alternative view

Chemical Structure Depiction of ChemDiv screening compound G613-0086
5-(2H-1,3-benzodioxole-5-carbonyl)-N2-(4-ethoxyphenyl)-3-(4-methylbenzenesulfonyl)thiophene-2,4-diamine

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

G613-0086

Molecular Formula

C27H24N2O6S2 (C27 H24 N2 O6 S2)

Compound Name

5-(2H-1,3-benzodioxole-5-carbonyl)-N2-(4-ethoxyphenyl)-3-(4-methylbenzenesulfonyl)thiophene-2,4-diamine

IUPAC name

5-(2H-13-benzodioxole-5-carbonyl)-N2-(4-ethoxyphenyl)-3-(4-methylbenzenesulfonyl)thiophene-24-diamine

SMILES

CCOc(cc1)ccc1Nc(sc(C(c(cc1)cc2c1OCO2)=O)c1N)c1S(c1ccc(C)cc1)(=O)=O

InChI

InChI=1S/C27H24N2O6S2/c1-3-33-19-9-7-18(8-10-19)29-27-26(37(31,32)20-11-4-16(2)5-12-20)23(28)25(36-27)24(30)17-6-13-21-22(14-17)35-15-34-21/h4-14,29H,3,15,28H2,1-2H3

InChI Key

ODYXBLBRRIZVNB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15023047

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

536.63

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.877

Distribution Coefficient, logD

5.877

Water Solubility, LogSw

-5.50

Polar Surface Area

95.538

Acid Dissociation Constant (pKa)

18.24

Base Dissociation Constant (pKb)

-5.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

14.80

G613-0086 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

Protein Arginine Methyltransferases Library (27925 compounds)

Adenosine Receptors Targeted Library (19896 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
Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Others
  • GPCR
Mechanism of action:
  • Epigenetic
  • Receptor's ligands

References: we are preparing a list of scientific research reports with G613-0086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G613-0086?
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What is the minimum amount of G613-0086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G613-0086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G613-0086
  • 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 G613-0086 available by request