G541-0454 Screening compound: 1-benzyl-4-{1,8-dimethyl-1H,4H-thiochromeno[4,3-c]pyrazole-3-carbonyl}piperazine

G541-0454 Screening compound: 1-benzyl-4-{1,8-dimethyl-1H,4H-thiochromeno[4,3-c]pyrazole-3-carbonyl}piperazine
G541-0454 Screening compound: 1-benzyl-4-{1,8-dimethyl-1H,4H-thiochromeno[4,3-c]pyrazole-3-carbonyl}piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound G541-0454
1-benzyl-4-{1,8-dimethyl-1H,4H-thiochromeno[4,3-c]pyrazole-3-carbonyl}piperazine

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

G541-0454

Molecular Formula

C24H26N4OS (C24 H26 N4 OS)

Compound Name

1-benzyl-4-{1,8-dimethyl-1H,4H-thiochromeno[4,3-c]pyrazole-3-carbonyl}piperazine

IUPAC name

1-benzyl-4-{18-dimethyl-1H4H-thiochromeno[43-c]pyrazole-3-carbonyl}piperazine

SMILES

Cc(cc1)cc-2c1SCc1c2n(C)nc1C(N1CCN(Cc2ccccc2)CC1)=O

InChI

InChI=1S/C24H26N4OS/c1-17-8-9-21-19(14-17)23-20(16-30-21)22(25-26(23)2)24(29)28-12-10-27(11-13-28)15-18-6-4-3-5-7-18/h3-9,14H,10-13,15-16H2,1-2H3

InChI Key

XKJWNTWIUAFUKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15017641

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.56

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.421

Distribution Coefficient, logD

3.406

Water Solubility, LogSw

-3.77

Polar Surface Area

34.750

Acid Dissociation Constant (pKa)

19.18

Base Dissociation Constant (pKb)

5.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

G541-0454 in Drug Discovery

Included in Screening Libraries

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

Hsp90-Targeted Library (11355 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

PD-1/L1 Library (498 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
  • Immune system
  • Cancer
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Targets:
  • Others

References: we are preparing a list of scientific research reports with G541-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G541-0454?
Check Price and Availability of G541-0454, 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 G541-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G541-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G541-0454
  • 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 G541-0454 available by request