G541-0613 Screening compound: 2-{1,8-DIMETHYL-1H,4H-THIOCHROMENO[4,3-C]PYRAZOLE-3-CARBONYL}-1,2,3,4-TETRAHYDROISOQUINOLINE

G541-0613 Screening compound: 2-{1,8-DIMETHYL-1H,4H-THIOCHROMENO[4,3-C]PYRAZOLE-3-CARBONYL}-1,2,3,4-TETRAHYDROISOQUINOLINE
G541-0613 Screening compound: 2-{1,8-DIMETHYL-1H,4H-THIOCHROMENO[4,3-C]PYRAZOLE-3-CARBONYL}-1,2,3,4-TETRAHYDROISOQUINOLINE alternative view

Chemical Structure Depiction of ChemDiv screening compound G541-0613
2-{1,8-DIMETHYL-1H,4H-THIOCHROMENO[4,3-C]PYRAZOLE-3-CARBONYL}-1,2,3,4-TETRAHYDROISOQUINOLINE

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

G541-0613

Molecular Formula

C22H21N3OS (C22 H21 N3 OS)

Compound Name

2-{1,8-DIMETHYL-1H,4H-THIOCHROMENO[4,3-C]PYRAZOLE-3-CARBONYL}-1,2,3,4-TETRAHYDROISOQUINOLINE

IUPAC name

n/a

SMILES

Cc(cc1)cc-2c1SCc1c2n(C)nc1C(N(CC1)Cc2c1cccc2)=O

InChI

InChI=1S/C22H21N3OS/c1-14-7-8-19-17(11-14)21-18(13-27-19)20(23-24(21)2)22(26)25-10-9-15-5-3-4-6-16(15)12-25/h3-8,11H,9-10,12-13H2,1-2H3

InChI Key

WRYMGICYVTXNDB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15017679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.49

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.974

Distribution Coefficient, logD

3.974

Water Solubility, LogSw

-4.10

Polar Surface Area

30.872

Acid Dissociation Constant (pKa)

19.18

Base Dissociation Constant (pKb)

-1.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

G541-0613 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with G541-0613 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G541-0613?
Check Price and Availability of G541-0613, 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 G541-0613 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G541-0613
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G541-0613
  • 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 G541-0613 available by request