4116-0101 Screening compound: 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline

4116-0101 Screening compound: 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline
4116-0101 Screening compound: 1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound 4116-0101
1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline

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

4116-0101

Molecular Formula

C33H29N3O3 (C33 H29 N3 O3)

Compound Name

1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenyl-3H-pyrazolo[3,4-c]isoquinoline

IUPAC name

1-benzyl-5-(4-ethoxyphenyl)-78-dimethoxy-3-phenyl-3H-pyrazolo[34-c]isoquinoline

SMILES

CCOc(cc1)ccc1-c(c1c2)nc(n(-c3ccccc3)nc3Cc4ccccc4)c3c1cc(OC)c2OC

InChI

InChI=1S/C33H29N3O3/c1-4-39-25-17-15-23(16-18-25)32-27-21-30(38-3)29(37-2)20-26(27)31-28(19-22-11-7-5-8-12-22)35-36(33(31)34-32)24-13-9-6-10-14-24/h5-18,20-21H,4,19H2,1-3H3

InChI Key

BGKQGBQAEKNOAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01850570

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

515.61

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.875

Distribution Coefficient, logD

6.874

Water Solubility, LogSw

-6.23

Polar Surface Area

46.663

Acid Dissociation Constant (pKa)

28.03

Base Dissociation Constant (pKb)

4.74

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.20

4116-0101 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4116-0101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4116-0101?
Check Price and Availability of 4116-0101, 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 4116-0101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4116-0101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4116-0101
  • 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 4116-0101 available by request