E518-0521 Screening compound: 3-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-6-methoxy-1-[(2-methylphenyl)methyl]-1H-indole-2-carboxylic acid

E518-0521 Screening compound: 3-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-6-methoxy-1-[(2-methylphenyl)methyl]-1H-indole-2-carboxylic acid
E518-0521 Screening compound: 3-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-6-methoxy-1-[(2-methylphenyl)methyl]-1H-indole-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound E518-0521
3-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-6-methoxy-1-[(2-methylphenyl)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

E518-0521

Molecular Formula

C27H26N2O5 (C27 H26 N2 O5)

Compound Name

3-({[(2H-1,3-benzodioxol-5-yl)methyl]amino}methyl)-6-methoxy-1-[(2-methylphenyl)methyl]-1H-indole-2-carboxylic acid

IUPAC name

3-({[(2H-13-benzodioxol-5-yl)methyl]amino}methyl)-6-methoxy-1-[(2-methylphenyl)methyl]-1H-indole-2-carboxylic acid

SMILES

Cc1c(Cn2c(C(O)=O)c(CNCc(cc3)cc4c3OCO4)c(cc3)c2cc3OC)cccc1

InChI

InChI=1S/C27H26N2O5/c1-17-5-3-4-6-19(17)15-29-23-12-20(32-2)8-9-21(23)22(26(29)27(30)31)14-28-13-18-7-10-24-25(11-18)34-16-33-24/h3-12,28H,13-16H2,1-2H3,(H,30,31)

InChI Key

GYAYYRIRKDTQOM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27599150

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

458.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.957

Distribution Coefficient, logD

4.957

Water Solubility, LogSw

-4.69

Polar Surface Area

65.302

Acid Dissociation Constant (pKa)

4.47

Base Dissociation Constant (pKb)

11.75

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.20

E518-0521 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with E518-0521 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E518-0521?
Check Price and Availability of E518-0521, 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 E518-0521 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E518-0521
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E518-0521
  • 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 E518-0521 available by request