E518-0642 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-({[(pyridin-3-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid

E518-0642 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-({[(pyridin-3-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid
E518-0642 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-({[(pyridin-3-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound E518-0642
1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-({[(pyridin-3-yl)methyl]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

E518-0642

Molecular Formula

C24H21ClFN3O3 (C24 H21 ClFN3 O3)

Compound Name

1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-({[(pyridin-3-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid

IUPAC name

1-[(2-chloro-4-fluorophenyl)methyl]-6-methoxy-3-({[(pyridin-3-yl)methyl]amino}methyl)-1H-indole-2-carboxylic acid

SMILES

COc(cc1)cc2c1c(CNCc1cnccc1)c(C(O)=O)n2Cc(ccc(F)c1)c1Cl

InChI

InChI=1S/C24H21ClFN3O3/c1-32-18-6-7-19-20(13-28-12-15-3-2-8-27-11-15)23(24(30)31)29(22(19)10-18)14-16-4-5-17(26)9-21(16)25/h2-11,28H,12-14H2,1H3,(H,30,31)

InChI Key

YNDLLYWQJZQCKD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27599220

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.9

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.922

Distribution Coefficient, logD

3.922

Water Solubility, LogSw

-4.20

Polar Surface Area

57.704

Acid Dissociation Constant (pKa)

4.47

Base Dissociation Constant (pKb)

9.93

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.70

E518-0642 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

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

Integrin Receptors Targeted library (1715 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with E518-0642 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E518-0642?
Check Price and Availability of E518-0642, 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 E518-0642 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E518-0642
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E518-0642
  • 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 E518-0642 available by request