K788-3817 Screening compound: 1-({5-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-cycloheptyl-3-(3-ethylphenyl)thiourea

K788-3817 Screening compound: 1-({5-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-cycloheptyl-3-(3-ethylphenyl)thiourea
K788-3817 Screening compound: 1-({5-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-cycloheptyl-3-(3-ethylphenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound K788-3817
1-({5-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-cycloheptyl-3-(3-ethylphenyl)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

K788-3817

Molecular Formula

C28H34ClN3S (C28 H34 ClN3 S)

Compound Name

1-({5-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-cycloheptyl-3-(3-ethylphenyl)thiourea

IUPAC name

1-({5-[(2-chlorophenyl)methyl]-1H-pyrrol-2-yl}methyl)-1-cycloheptyl-3-(3-ethylphenyl)thiourea

SMILES

CCc1cccc(NC(N(Cc2ccc(Cc(cccc3)c3Cl)[nH]2)C2CCCCCC2)=S)c1

InChI

InChI=1S/C28H34ClN3S/c1-2-21-10-9-12-23(18-21)31-28(33)32(26-13-5-3-4-6-14-26)20-25-17-16-24(30-25)19-22-11-7-8-15-27(22)29/h7-12,15-18,26,30H,2-6,13-14,19-20H2,1H3,(H,31,33)

InChI Key

APXNABXYEXRWRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15104679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.12

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

8.375

Distribution Coefficient, logD

8.375

Water Solubility, LogSw

-6.70

Polar Surface Area

20.357

Acid Dissociation Constant (pKa)

15.80

Base Dissociation Constant (pKb)

0.77

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.30

K788-3817 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

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

CORONAVIRUS Library (20774 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with K788-3817 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K788-3817?
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What is the minimum amount of K788-3817 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K788-3817
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K788-3817
  • 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 K788-3817 available by request