E847-0454 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-6-methyl-1H-indole-2-carboxylic acid

E847-0454 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-6-methyl-1H-indole-2-carboxylic acid
E847-0454 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-6-methyl-1H-indole-2-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound E847-0454
1-[(2-chloro-4-fluorophenyl)methyl]-3-({[2-(cyclohex-1-en-1-yl)ethyl]amino}methyl)-6-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

E847-0454

Molecular Formula

C26H28ClFN2O2 (C26 H28 ClFN2 O2)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)cc2c1c(CNCCC1=CCCCC1)c(C(O)=O)n2Cc(ccc(F)c1)c1Cl

InChI

InChI=1S/C26H28ClFN2O2/c1-17-7-10-21-22(15-29-12-11-18-5-3-2-4-6-18)25(26(31)32)30(24(21)13-17)16-19-8-9-20(28)14-23(19)27/h5,7-10,13-14,29H,2-4,6,11-12,15-16H2,1H3,(H,31,32)

InChI Key

BGFUUCOMCWFSHW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27602128

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.97

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.766

Distribution Coefficient, logD

5.766

Water Solubility, LogSw

-5.57

Polar Surface Area

40.676

Acid Dissociation Constant (pKa)

4.47

Base Dissociation Constant (pKb)

10.43

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.60

E847-0454 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

ACE2 Library (3043 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with E847-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E847-0454?
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What is the minimum amount of E847-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E847-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E847-0454
  • 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 E847-0454 available by request