V002-4400 Screening compound: 3-({cyclohexyl[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrrol-2-yl)methyl]amino}methyl)benzonitrile

V002-4400 Screening compound: 3-({cyclohexyl[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrrol-2-yl)methyl]amino}methyl)benzonitrile
V002-4400 Screening compound: 3-({cyclohexyl[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrrol-2-yl)methyl]amino}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-4400
3-({cyclohexyl[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrrol-2-yl)methyl]amino}methyl)benzonitrile

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

V002-4400

Molecular Formula

C27H28F3N3 (C27 H28 F3 N3)

Compound Name

3-({cyclohexyl[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrrol-2-yl)methyl]amino}methyl)benzonitrile

IUPAC name

3-({cyclohexyl[(1-{[3-(trifluoromethyl)phenyl]methyl}-1H-pyrrol-2-yl)methyl]amino}methyl)benzonitrile

SMILES

N#Cc1cccc(CN(Cc2cccn2Cc2cccc(C(F)(F)F)c2)C2CCCCC2)c1

InChI

InChI=1S/C27H28F3N3/c28-27(29,30)24-10-5-9-23(16-24)18-32-14-6-13-26(32)20-33(25-11-2-1-3-12-25)19-22-8-4-7-21(15-22)17-31/h4-10,13-16,25H,1-3,11-12,18-20H2

InChI Key

DMPSFHAYRDWEDI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19775510

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

451.53

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.195

Distribution Coefficient, logD

6.186

Water Solubility, LogSw

-6.33

Polar Surface Area

21.942

Acid Dissociation Constant (pKa)

25.54

Base Dissociation Constant (pKb)

5.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

V002-4400 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with V002-4400 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-4400?
Check Price and Availability of V002-4400, 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 V002-4400 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-4400
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-4400
  • 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 V002-4400 available by request