3341-3852 Screening compound: (2H-1,3-benzodioxol-5-yl)(isoquinolin-1-yl)methyl 4-tert-butylbenzoate

3341-3852 Screening compound: (2H-1,3-benzodioxol-5-yl)(isoquinolin-1-yl)methyl 4-tert-butylbenzoate
3341-3852 Screening compound: (2H-1,3-benzodioxol-5-yl)(isoquinolin-1-yl)methyl 4-tert-butylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3341-3852
(2H-1,3-benzodioxol-5-yl)(isoquinolin-1-yl)methyl 4-tert-butylbenzoate

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

3341-3852

Molecular Formula

C28H25NO4 (C28 H25 NO4)

Compound Name

(2H-1,3-benzodioxol-5-yl)(isoquinolin-1-yl)methyl 4-tert-butylbenzoate

IUPAC name

(2H-13-benzodioxol-5-yl)(isoquinolin-1-yl)methyl 4-tert-butylbenzoate

SMILES

CC(C)(C)c(cc1)ccc1C(OC(c(cc1)cc2c1OCO2)c1nccc2ccccc12)=O

InChI

InChI=1S/C28H25NO4/c1-28(2,3)21-11-8-19(9-12-21)27(30)33-26(20-10-13-23-24(16-20)32-17-31-23)25-22-7-5-4-6-18(22)14-15-29-25/h4-16,26H,17H2,1-3H3/t26-/m0/s1

InChI Key

MAIXTLCTHSSOGL-SANMLTNESA-N

MDL Number (MFCD)

MFCD02078507

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

439.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

7.375

Distribution Coefficient, logD

7.375

Water Solubility, LogSw

-6.42

Polar Surface Area

46.763

Acid Dissociation Constant (pKa)

26.15

Base Dissociation Constant (pKb)

3.69

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

21.40

3341-3852 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 3341-3852 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3341-3852?
Check Price and Availability of 3341-3852, 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 3341-3852 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3341-3852
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3341-3852
  • 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 3341-3852 available by request