C879-1307 Screening compound: 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-({[(thiophen-2-yl)methyl]amino}methyl)-1H-pyrrole-3-carboxylic acid

C879-1307 Screening compound: 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-({[(thiophen-2-yl)methyl]amino}methyl)-1H-pyrrole-3-carboxylic acid
C879-1307 Screening compound: 1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-({[(thiophen-2-yl)methyl]amino}methyl)-1H-pyrrole-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C879-1307
1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-({[(thiophen-2-yl)methyl]amino}methyl)-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

C879-1307

Molecular Formula

C20H20ClFN2O2S (C20 H20 ClFN2 O2 S)

Compound Name

1-[(2-chloro-6-fluorophenyl)methyl]-2,5-dimethyl-4-({[(thiophen-2-yl)methyl]amino}methyl)-1H-pyrrole-3-carboxylic acid

IUPAC name

1-[(2-chloro-6-fluorophenyl)methyl]-25-dimethyl-4-({[(thiophen-2-yl)methyl]amino}methyl)-1H-pyrrole-3-carboxylic acid

SMILES

Cc1c(CNCc2cccs2)c(C(O)=O)c(C)n1Cc(c(F)ccc1)c1Cl

InChI

InChI=1S/C20H20ClFN2O2S/c1-12-15(10-23-9-14-5-4-8-27-14)19(20(25)26)13(2)24(12)11-16-17(21)6-3-7-18(16)22/h3-8,23H,9-11H2,1-2H3,(H,25,26)

InChI Key

XMBAAVQZSKOEIC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14803361

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.91

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.977

Distribution Coefficient, logD

3.977

Water Solubility, LogSw

-4.19

Polar Surface Area

43.128

Acid Dissociation Constant (pKa)

6.39

Base Dissociation Constant (pKb)

12.31

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

C879-1307 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with C879-1307 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C879-1307?
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What is the minimum amount of C879-1307 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C879-1307
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C879-1307
  • 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 C879-1307 available by request