C879-0861 Screening compound: 1-[(2-fluorophenyl)methyl]-2,5-dimethyl-4-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrrole-3-carboxylic acid

C879-0861 Screening compound: 1-[(2-fluorophenyl)methyl]-2,5-dimethyl-4-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrrole-3-carboxylic acid
C879-0861 Screening compound: 1-[(2-fluorophenyl)methyl]-2,5-dimethyl-4-{[(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrrole-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C879-0861
1-[(2-fluorophenyl)methyl]-2,5-dimethyl-4-{[(1,2,3,4-tetrahydronaphthalen-1-yl)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

C879-0861

Molecular Formula

C25H27FN2O2 (C25 H27 FN2 O2)

Compound Name

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

IUPAC name

1-[(2-fluorophenyl)methyl]-25-dimethyl-4-{[(1234-tetrahydronaphthalen-1-yl)amino]methyl}-1H-pyrrole-3-carboxylic acid

SMILES

Cc1c(CNC(CCC2)c3c2cccc3)c(C(O)=O)c(C)n1Cc(cccc1)c1F

InChI

InChI=1S/C25H27FN2O2/c1-16-21(14-27-23-13-7-10-18-8-3-5-11-20(18)23)24(25(29)30)17(2)28(16)15-19-9-4-6-12-22(19)26/h3-6,8-9,11-12,23,27H,7,10,13-15H2,1-2H3,(H,29,30)/t23-/m0/s1

InChI Key

GMQHTSWPQVSYAD-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD14803270

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

406.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.713

Distribution Coefficient, logD

4.713

Water Solubility, LogSw

-4.42

Polar Surface Area

41.745

Acid Dissociation Constant (pKa)

6.39

Base Dissociation Constant (pKb)

12.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

32.00

C879-0861 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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 C879-0861 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C879-0861?
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What is the minimum amount of C879-0861 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C879-0861
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C879-0861
  • 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 C879-0861 available by request