G791-0831 Screening compound: ethyl 3-[2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-amido]benzoate

G791-0831 Screening compound: ethyl 3-[2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-amido]benzoate
G791-0831 Screening compound: ethyl 3-[2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-amido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound G791-0831
ethyl 3-[2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-amido]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

G791-0831

Molecular Formula

C26H26N2O5S (C26 H26 N2 O5 S)

Compound Name

ethyl 3-[2-(4-methylbenzenesulfonyl)-1,2,3,4-tetrahydroisoquinoline-3-amido]benzoate

IUPAC name

ethyl 3-[2-(4-methylbenzenesulfonyl)-1234-tetrahydroisoquinoline-3-amido]benzoate

SMILES

CCOC(c1cccc(NC(C(Cc2c(C3)cccc2)N3S(c2ccc(C)cc2)(=O)=O)=O)c1)=O

InChI

InChI=1S/C26H26N2O5S/c1-3-33-26(30)20-9-6-10-22(15-20)27-25(29)24-16-19-7-4-5-8-21(19)17-28(24)34(31,32)23-13-11-18(2)12-14-23/h4-15,24H,3,16-17H2,1-2H3,(H,27,29)/t24-/m0/s1

InChI Key

YQRYHRDFRSKILC-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD27158335

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

478.57

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.535

Distribution Coefficient, logD

5.531

Water Solubility, LogSw

-5.40

Polar Surface Area

75.927

Acid Dissociation Constant (pKa)

9.44

Base Dissociation Constant (pKb)

-3.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

G791-0831 in Drug Discovery

Included in Screening Libraries

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

KRAS-Targeted Library (16000 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with G791-0831 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G791-0831?
Check Price and Availability of G791-0831, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of G791-0831 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G791-0831
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G791-0831
  • 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 G791-0831 available by request