K788-6442 Screening compound: 3-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-[3-(pyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]thiourea

K788-6442 Screening compound: 3-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-[3-(pyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]thiourea
K788-6442 Screening compound: 3-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-[3-(pyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6442
3-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-[3-(pyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]thiourea

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

K788-6442

Molecular Formula

C27H30ClF3N4S (C27 H30 ClF3 N4 S)

Compound Name

3-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-[3-(pyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]thiourea

IUPAC name

3-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-[3-(pyrrolidin-1-yl)propyl]-1-[3-(trifluoromethyl)phenyl]thiourea

SMILES

FC(c1cccc(NC(N(CCCN2CCCC2)Cc2cccn2Cc(cc2)ccc2Cl)=S)c1)(F)F

InChI

InChI=1S/C27H30ClF3N4S/c28-23-11-9-21(10-12-23)19-34-16-4-8-25(34)20-35(17-5-15-33-13-1-2-14-33)26(36)32-24-7-3-6-22(18-24)27(29,30)31/h3-4,6-12,16,18H,1-2,5,13-15,17,19-20H2,(H,32,36)

InChI Key

AMJQCSLHSRWVTB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106486

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.08

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.804

Distribution Coefficient, logD

4.307

Water Solubility, LogSw

-7.01

Polar Surface Area

16.825

Acid Dissociation Constant (pKa)

12.75

Base Dissociation Constant (pKb)

9.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.00

K788-6442 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with K788-6442 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6442?
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What is the minimum amount of K788-6442 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6442
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6442
  • 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 K788-6442 available by request