K221-3431 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(2-ethylhexyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

K221-3431 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(2-ethylhexyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
K221-3431 Screening compound: 3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(2-ethylhexyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound K221-3431
3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(2-ethylhexyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

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

K221-3431

Molecular Formula

C25H29N3O5 (C25 H29 N3 O5)

Compound Name

3-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(2-ethylhexyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide

IUPAC name

3-[(2H-13-benzodioxol-5-yl)methyl]-N-(2-ethylhexyl)-24-dioxo-1234-tetrahydroquinazoline-7-carboxamide

SMILES

CCCCC(CC)CNC(c(cc1)cc(NC(N2Cc(cc3)cc4c3OCO4)=O)c1C2=O)=O

InChI

InChI=1S/C25H29N3O5/c1-3-5-6-16(4-2)13-26-23(29)18-8-9-19-20(12-18)27-25(31)28(24(19)30)14-17-7-10-21-22(11-17)33-15-32-21/h7-12,16H,3-6,13-15H2,1-2H3,(H,26,29)(H,27,31)/t16-/m0/s1

InChI Key

WWAGCFBYGIHUKQ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD15082352

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

451.52

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.201

Distribution Coefficient, logD

5.200

Water Solubility, LogSw

-5.16

Polar Surface Area

82.281

Acid Dissociation Constant (pKa)

10.24

Base Dissociation Constant (pKb)

-2.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

K221-3431 in Drug Discovery

Included in Screening Libraries

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 K221-3431 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K221-3431?
Check Price and Availability of K221-3431, 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 K221-3431 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K221-3431
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K221-3431
  • 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 K221-3431 available by request