4777-0517 Screening compound: 1'-[(2,3-dimethylphenyl)carbamothioyl]-[1,4'-bipiperidine]-4'-carboxamide

4777-0517 Screening compound: 1'-[(2,3-dimethylphenyl)carbamothioyl]-[1,4'-bipiperidine]-4'-carboxamide
4777-0517 Screening compound: 1'-[(2,3-dimethylphenyl)carbamothioyl]-[1,4'-bipiperidine]-4'-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4777-0517
1'-[(2,3-dimethylphenyl)carbamothioyl]-[1,4'-bipiperidine]-4'-carboxamide

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

4777-0517

Molecular Formula

C20H30N4OS (C20 H30 N4 OS)

Compound Name

1'-[(2,3-dimethylphenyl)carbamothioyl]-[1,4'-bipiperidine]-4'-carboxamide

IUPAC name

1'-[(23-dimethylphenyl)carbamothioyl]-[14'-bipiperidine]-4'-carboxamide

SMILES

Cc1cccc(NC(N(CC2)CCC2(C(N)=O)N2CCCCC2)=S)c1C

InChI

InChI=1S/C20H30N4OS/c1-15-7-6-8-17(16(15)2)22-19(26)23-13-9-20(10-14-23,18(21)25)24-11-4-3-5-12-24/h6-8H,3-5,9-14H2,1-2H3,(H2,21,25)(H,22,26)

InChI Key

NCDJPTZODCZVFS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03170596

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

374.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.691

Distribution Coefficient, logD

2.879

Water Solubility, LogSw

-3.86

Polar Surface Area

47.575

Acid Dissociation Constant (pKa)

14.52

Base Dissociation Constant (pKb)

8.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

4777-0517 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Covalent Inhibitors Library (7986 compounds)

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

Included in 1.7M Stock Database

Structure:
  • Pool
  • Cyclic compounds
  • 3D
  • Fragments
Therapeutical areas:
  • Nervous system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases

References: we are preparing a list of scientific research reports with 4777-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4777-0517?
Check Price and Availability of 4777-0517, 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 4777-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4777-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4777-0517
  • 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 4777-0517 available by request