K788-5680 Screening compound: 1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-{3-[cyclohexyl(methyl)amino]propyl}-3-(3,4-dimethylphenyl)urea

K788-5680 Screening compound: 1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-{3-[cyclohexyl(methyl)amino]propyl}-3-(3,4-dimethylphenyl)urea
K788-5680 Screening compound: 1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-{3-[cyclohexyl(methyl)amino]propyl}-3-(3,4-dimethylphenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-5680
1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-{3-[cyclohexyl(methyl)amino]propyl}-3-(3,4-dimethylphenyl)urea

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

K788-5680

Molecular Formula

C31H41ClN4O (C31 H41 ClN4 O)

Compound Name

1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-{3-[cyclohexyl(methyl)amino]propyl}-3-(3,4-dimethylphenyl)urea

IUPAC name

1-({1-[(4-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-{3-[cyclohexyl(methyl)amino]propyl}-3-(34-dimethylphenyl)urea

SMILES

Cc(cc1)c(C)cc1NC(N(CCCN(C)C1CCCCC1)Cc1cccn1Cc(cc1)ccc1Cl)=O

InChI

InChI=1S/C31H41ClN4O/c1-24-12-17-28(21-25(24)2)33-31(37)36(20-8-18-34(3)29-9-5-4-6-10-29)23-30-11-7-19-35(30)22-26-13-15-27(32)16-14-26/h7,11-17,19,21,29H,4-6,8-10,18,20,22-23H2,1-3H3,(H,33,37)

InChI Key

GENHWYLJAHPSDT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15105877

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

521.15

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.182

Distribution Coefficient, logD

5.206

Water Solubility, LogSw

-6.33

Polar Surface Area

30.085

Acid Dissociation Constant (pKa)

14.17

Base Dissociation Constant (pKb)

9.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

45.20

K788-5680 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

CORONAVIRUS Library (20774 compounds)

Eccentric PPI Library (11937 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Protein-Protein Interaction Library (218420 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with K788-5680 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-5680?
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What is the minimum amount of K788-5680 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-5680
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-5680
  • 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 K788-5680 available by request