V029-9793 Screening compound: N-ethyl-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

V029-9793 Screening compound: N-ethyl-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide
V029-9793 Screening compound: N-ethyl-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-9793
N-ethyl-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

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

V029-9793

Molecular Formula

C20H27F3N4OS (C20 H27 F3 N4 OS)

Compound Name

N-ethyl-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

IUPAC name

N-ethyl-3-(4-methylpiperazine-1-carbonyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carbothioamide

SMILES

CCNC(N(CC1C(N2CCN(C)CC2)=O)CC1c1cc(C(F)(F)F)ccc1)=S

InChI

InChI=1S/C20H27F3N4OS/c1-3-24-19(29)27-12-16(14-5-4-6-15(11-14)20(21,22)23)17(13-27)18(28)26-9-7-25(2)8-10-26/h4-6,11,16-17H,3,7-10,12-13H2,1-2H3,(H,24,29)

InChI Key

XDNKREJGPIRARU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19821353

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

428.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.582

Distribution Coefficient, logD

2.234

Water Solubility, LogSw

-3.03

Polar Surface Area

32.442

Acid Dissociation Constant (pKa)

17.11

Base Dissociation Constant (pKb)

7.49

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

V029-9793 in Drug Discovery

Included in Screening Libraries

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

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with V029-9793 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-9793?
Check Price and Availability of V029-9793, 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 V029-9793 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-9793
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-9793
  • 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 V029-9793 available by request