3335-0161 Screening compound: 1-(adamantane-1-carbonyl)-4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole

3335-0161 Screening compound: 1-(adamantane-1-carbonyl)-4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole
3335-0161 Screening compound: 1-(adamantane-1-carbonyl)-4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole alternative view

Chemical Structure Depiction of ChemDiv screening compound 3335-0161
1-(adamantane-1-carbonyl)-4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole

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

3335-0161

Molecular Formula

C22H25ClN2OS (C22 H25 ClN2 OS)

Compound Name

1-(adamantane-1-carbonyl)-4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole

IUPAC name

1-(adamantane-1-carbonyl)-4-[(4-chlorophenyl)sulfanyl]-35-dimethyl-1H-pyrazole

SMILES

Cc(n(C(C1(CC(C2)C3)CC3CC2C1)=O)nc1C)c1Sc(cc1)ccc1Cl

InChI

InChI=1S/C22H25ClN2OS/c1-13-20(27-19-5-3-18(23)4-6-19)14(2)25(24-13)21(26)22-10-15-7-16(11-22)9-17(8-15)12-22/h3-6,15-17H,7-12H2,1-2H3

InChI Key

ZTWAZFDUTKICPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01826810

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.97

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.905

Distribution Coefficient, logD

5.905

Water Solubility, LogSw

-6.08

Polar Surface Area

27.614

Acid Dissociation Constant (pKa)

24.22

Base Dissociation Constant (pKb)

-1.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

54.50

3335-0161 in Drug Discovery

Included in Screening Libraries

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

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

Included in 1.7M Stock Database

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 3335-0161 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3335-0161?
Check Price and Availability of 3335-0161, 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 3335-0161 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3335-0161
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3335-0161
  • 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 3335-0161 available by request