L391-0016 Screening compound: ethyl 4-{2-[4-oxo-7-(pyrrolidin-1-yl)-3H,4H-pyrimido[4,5-d][1,3]diazin-3-yl]acetamido}benzoate

L391-0016 Screening compound: ethyl 4-{2-[4-oxo-7-(pyrrolidin-1-yl)-3H,4H-pyrimido[4,5-d][1,3]diazin-3-yl]acetamido}benzoate
L391-0016 Screening compound: ethyl 4-{2-[4-oxo-7-(pyrrolidin-1-yl)-3H,4H-pyrimido[4,5-d][1,3]diazin-3-yl]acetamido}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound L391-0016
ethyl 4-{2-[4-oxo-7-(pyrrolidin-1-yl)-3H,4H-pyrimido[4,5-d][1,3]diazin-3-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

L391-0016

Molecular Formula

C21H22N6O4 (C21 H22 N6 O4)

Compound Name

ethyl 4-{2-[4-oxo-7-(pyrrolidin-1-yl)-3H,4H-pyrimido[4,5-d][1,3]diazin-3-yl]acetamido}benzoate

IUPAC name

ethyl 4-{2-[4-oxo-7-(pyrrolidin-1-yl)-3H4H-pyrimido[45-d][13]diazin-3-yl]acetamido}benzoate

SMILES

CCOC(c(cc1)ccc1NC(CN(C=Nc1c2cnc(N3CCCC3)n1)C2=O)=O)=O

InChI

InChI=1S/C21H22N6O4/c1-2-31-20(30)14-5-7-15(8-6-14)24-17(28)12-27-13-23-18-16(19(27)29)11-22-21(25-18)26-9-3-4-10-26/h5-8,11,13H,2-4,9-10,12H2,1H3,(H,24,28)

InChI Key

PONYRZDHBJVEGT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27250624

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

2.220

Distribution Coefficient, logD

2.220

Water Solubility, LogSw

-2.87

Polar Surface Area

92.656

Acid Dissociation Constant (pKa)

11.25

Base Dissociation Constant (pKb)

0.16

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

L391-0016 in Drug Discovery

Included in Screening Libraries

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

Macl-GPIb alpha Interaction Library (22969 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Hemic and lymphatic
  • Cardiovascular

References: we are preparing a list of scientific research reports with L391-0016 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound L391-0016?
Check Price and Availability of L391-0016, 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 L391-0016 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for L391-0016
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for L391-0016
  • 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 L391-0016 available by request