4100-3796 Screening compound: ethyl 3-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]benzoate

4100-3796 Screening compound: ethyl 3-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]benzoate
4100-3796 Screening compound: ethyl 3-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)acetamido]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4100-3796
ethyl 3-[2-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl)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

4100-3796

Molecular Formula

C18H19N5O5 (C18 H19 N5 O5)

Compound Name

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

IUPAC name

ethyl 3-[2-(13-dimethyl-26-dioxo-2367-tetrahydro-1H-purin-7-yl)acetamido]benzoate

SMILES

CCOC(c1cccc(NC(Cn2c(C(N(C)C(N3C)=O)=O)c3nc2)=O)c1)=O

InChI

InChI=1S/C18H19N5O5/c1-4-28-17(26)11-6-5-7-12(8-11)20-13(24)9-23-10-19-15-14(23)16(25)22(3)18(27)21(15)2/h5-8,10H,4,9H2,1-3H3,(H,20,24)

InChI Key

LZCOHSXIXHFECP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02736110

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

385.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

1.788

Distribution Coefficient, logD

1.788

Water Solubility, LogSw

-2.50

Polar Surface Area

86.864

Acid Dissociation Constant (pKa)

11.99

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

4100-3796 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
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 4100-3796 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4100-3796?
Check Price and Availability of 4100-3796, 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 4100-3796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4100-3796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4100-3796
  • 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 4100-3796 available by request