3448-3290 Screening compound: methyl 2-{2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

3448-3290 Screening compound: methyl 2-{2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate
3448-3290 Screening compound: methyl 2-{2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3448-3290
methyl 2-{2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

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

3448-3290

Molecular Formula

C19H21N5O5S (C19 H21 N5 O5 S)

Compound Name

methyl 2-{2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

IUPAC name

methyl 2-{2-[(7-ethyl-13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-8-yl)sulfanyl]acetamido}benzoate

SMILES

CCn1c(SCC(Nc(cccc2)c2C(OC)=O)=O)nc(N(C)C(N2C)=O)c1C2=O

InChI

InChI=1S/C19H21N5O5S/c1-5-24-14-15(22(2)19(28)23(3)16(14)26)21-18(24)30-10-13(25)20-12-9-7-6-8-11(12)17(27)29-4/h6-9H,5,10H2,1-4H3,(H,20,25)

InChI Key

XZPSMUGHMYVBIW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01908511

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.47

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.422

Distribution Coefficient, logD

2.409

Water Solubility, LogSw

-3.04

Polar Surface Area

86.636

Acid Dissociation Constant (pKa)

8.92

Base Dissociation Constant (pKb)

2.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.60

3448-3290 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3448-3290 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3448-3290?
Check Price and Availability of 3448-3290, 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 3448-3290 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3448-3290
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3448-3290
  • 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 3448-3290 available by request