4779-0117 Screening compound: 1-cyclohexyl-1-{3-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]propyl}-3-(3-methylphenyl)thiourea

4779-0117 Screening compound: 1-cyclohexyl-1-{3-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]propyl}-3-(3-methylphenyl)thiourea
4779-0117 Screening compound: 1-cyclohexyl-1-{3-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]propyl}-3-(3-methylphenyl)thiourea alternative view

Chemical Structure Depiction of ChemDiv screening compound 4779-0117
1-cyclohexyl-1-{3-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]propyl}-3-(3-methylphenyl)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

4779-0117

Molecular Formula

C25H37N3OS (C25 H37 N3 OS)

Compound Name

1-cyclohexyl-1-{3-[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino]propyl}-3-(3-methylphenyl)thiourea

IUPAC name

1-cyclohexyl-1-{3-[(55-dimethyl-3-oxocyclohex-1-en-1-yl)amino]propyl}-3-(3-methylphenyl)thiourea

SMILES

CC(C)(C1)CC(NCCCN(C2CCCCC2)C(Nc2cc(C)ccc2)=S)=CC1=O

InChI

InChI=1S/C25H37N3OS/c1-19-9-7-10-20(15-19)27-24(30)28(22-11-5-4-6-12-22)14-8-13-26-21-16-23(29)18-25(2,3)17-21/h7,9-10,15-16,22,26H,4-6,8,11-14,17-18H2,1-3H3,(H,27,30)

InChI Key

INWYJKQRHXOQPU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03145091

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.65

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.327

Distribution Coefficient, logD

5.326

Water Solubility, LogSw

-5.07

Polar Surface Area

34.113

Acid Dissociation Constant (pKa)

12.43

Base Dissociation Constant (pKb)

4.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

4779-0117 in Drug Discovery

Included in Screening Libraries

3CLpro Library (4801 compounds)

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4779-0117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4779-0117?
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What is the minimum amount of 4779-0117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4779-0117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4779-0117
  • 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 4779-0117 available by request