E518-1595 Screening compound: 1-benzyl-6-methyl-3-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]-1H-indole-2-carboxylic acid

E518-1595 Screening compound: 1-benzyl-6-methyl-3-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]-1H-indole-2-carboxylic acid
E518-1595 Screening compound: 1-benzyl-6-methyl-3-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]-1H-indole-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound E518-1595
1-benzyl-6-methyl-3-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]-1H-indole-2-carboxylic acid

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

E518-1595

Molecular Formula

C27H28N2O2S (C27 H28 N2 O2 S)

Compound Name

1-benzyl-6-methyl-3-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]-1H-indole-2-carboxylic acid

IUPAC name

1-benzyl-6-methyl-3-[({2-[4-(methylsulfanyl)phenyl]ethyl}amino)methyl]-1H-indole-2-carboxylic acid

SMILES

Cc(cc1)cc2c1c(CNCCc(cc1)ccc1SC)c(C(O)=O)n2Cc1ccccc1

InChI

InChI=1S/C27H28N2O2S/c1-19-8-13-23-24(17-28-15-14-20-9-11-22(32-2)12-10-20)26(27(30)31)29(25(23)16-19)18-21-6-4-3-5-7-21/h3-13,16,28H,14-15,17-18H2,1-2H3,(H,30,31)

InChI Key

BWMCXTMBYJKDIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27599608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.6

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.252

Distribution Coefficient, logD

5.252

Water Solubility, LogSw

-5.03

Polar Surface Area

40.484

Acid Dissociation Constant (pKa)

4.47

Base Dissociation Constant (pKb)

10.87

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

E518-1595 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E518-1595 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E518-1595?
Check Price and Availability of E518-1595, 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 E518-1595 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E518-1595
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E518-1595
  • 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 E518-1595 available by request