6114-0249 Screening compound: 3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

6114-0249 Screening compound: 3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid
6114-0249 Screening compound: 3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6114-0249
3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

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

6114-0249

Molecular Formula

C20H21F3N2O2S (C20 H21 F3 N2 O2 S)

Compound Name

3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

IUPAC name

3-{[6-(adamantan-1-yl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}propanoic acid

SMILES

N#Cc1c(C(F)(F)F)cc(C2(CC(C3)C4)CC4CC3C2)nc1SCCC(O)=O

InChI

InChI=1S/C20H21F3N2O2S/c21-20(22,23)15-6-16(25-18(14(15)10-24)28-2-1-17(26)27)19-7-11-3-12(8-19)5-13(4-11)9-19/h6,11-13H,1-5,7-9H2,(H,26,27)

InChI Key

ZAAOKHBJDVPMLY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03697844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

410.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.541

Distribution Coefficient, logD

2.858

Water Solubility, LogSw

-5.67

Polar Surface Area

54.188

Acid Dissociation Constant (pKa)

4.72

Base Dissociation Constant (pKb)

1.25

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

65.00

6114-0249 in Drug Discovery

Included in Screening Libraries

New Agro Library (44492 compounds)

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

Included in 1.7M Stock Database

Agro:
  • Agro
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 6114-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6114-0249?
Check Price and Availability of 6114-0249, 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 6114-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6114-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6114-0249
  • 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 6114-0249 available by request