K788-6112 Screening compound: 1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-(3,5-difluorophenyl)-1-{3-[methyl(phenyl)amino]propyl}thiourea

K788-6112 Screening compound: 1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-(3,5-difluorophenyl)-1-{3-[methyl(phenyl)amino]propyl}thiourea
K788-6112 Screening compound: 1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-(3,5-difluorophenyl)-1-{3-[methyl(phenyl)amino]propyl}thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-6112
1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-(3,5-difluorophenyl)-1-{3-[methyl(phenyl)amino]propyl}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

K788-6112

Molecular Formula

C29H29ClF2N4S (C29 H29 ClF2 N4 S)

Compound Name

1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-(3,5-difluorophenyl)-1-{3-[methyl(phenyl)amino]propyl}thiourea

IUPAC name

1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-3-(35-difluorophenyl)-1-{3-[methyl(phenyl)amino]propyl}thiourea

SMILES

CN(CCCN(Cc1cccn1Cc(cc1)ccc1Cl)C(Nc1cc(F)cc(F)c1)=S)c1ccccc1

InChI

InChI=1S/C29H29ClF2N4S/c1-34(27-7-3-2-4-8-27)14-6-16-36(29(37)33-26-18-24(31)17-25(32)19-26)21-28-9-5-15-35(28)20-22-10-12-23(30)13-11-22/h2-5,7-13,15,17-19H,6,14,16,20-21H2,1H3,(H,33,37)

InChI Key

FNNUUKKSUZOKKM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15106218

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.09

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.133

Distribution Coefficient, logD

7.130

Water Solubility, LogSw

-6.52

Polar Surface Area

15.681

Acid Dissociation Constant (pKa)

11.39

Base Dissociation Constant (pKb)

8.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.70

K788-6112 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with K788-6112 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-6112?
Check Price and Availability of K788-6112, 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 K788-6112 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-6112
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-6112
  • 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 K788-6112 available by request