C879-1913 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-4-({[(4-ethoxyphenyl)methyl]amino}methyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

C879-1913 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-4-({[(4-ethoxyphenyl)methyl]amino}methyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
C879-1913 Screening compound: 1-[(2-chloro-4-fluorophenyl)methyl]-4-({[(4-ethoxyphenyl)methyl]amino}methyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C879-1913
1-[(2-chloro-4-fluorophenyl)methyl]-4-({[(4-ethoxyphenyl)methyl]amino}methyl)-2,5-dimethyl-1H-pyrrole-3-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

C879-1913

Molecular Formula

C24H26ClFN2O3 (C24 H26 ClFN2 O3)

Compound Name

1-[(2-chloro-4-fluorophenyl)methyl]-4-({[(4-ethoxyphenyl)methyl]amino}methyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid

IUPAC name

1-[(2-chloro-4-fluorophenyl)methyl]-4-({[(4-ethoxyphenyl)methyl]amino}methyl)-25-dimethyl-1H-pyrrole-3-carboxylic acid

SMILES

CCOc1ccc(CNCc2c(C)n(Cc(ccc(F)c3)c3Cl)c(C)c2C(O)=O)cc1

InChI

InChI=1S/C24H26ClFN2O3/c1-4-31-20-9-5-17(6-10-20)12-27-13-21-15(2)28(16(3)23(21)24(29)30)14-18-7-8-19(26)11-22(18)25/h5-11,27H,4,12-14H2,1-3H3,(H,29,30)

InChI Key

XADWUFOJBVMWSX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14803551

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.93

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.844

Distribution Coefficient, logD

4.844

Water Solubility, LogSw

-4.57

Polar Surface Area

49.233

Acid Dissociation Constant (pKa)

6.39

Base Dissociation Constant (pKb)

12.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C879-1913 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with C879-1913 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C879-1913?
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What is the minimum amount of C879-1913 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C879-1913
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C879-1913
  • 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 C879-1913 available by request