E881-0059 Screening compound: butyl 4-({3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl}amino)benzoate

E881-0059 Screening compound: butyl 4-({3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl}amino)benzoate
E881-0059 Screening compound: butyl 4-({3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound E881-0059
butyl 4-({3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl}amino)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

E881-0059

Molecular Formula

C21H21N5O2 (C21 H21 N5 O2)

Compound Name

butyl 4-({3-methyl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl}amino)benzoate

IUPAC name

butyl 4-({3-methyl-[124]triazolo[43-c]quinazolin-5-yl}amino)benzoate

SMILES

CCCCOC(c(cc1)ccc1Nc1nc(cccc2)c2c2nnc(C)n12)=O

InChI

InChI=1S/C21H21N5O2/c1-3-4-13-28-20(27)15-9-11-16(12-10-15)22-21-23-18-8-6-5-7-17(18)19-25-24-14(2)26(19)21/h5-12H,3-4,13H2,1-2H3,(H,22,23)

InChI Key

YCMKOEQUAWVULH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD09696492

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.609

Distribution Coefficient, logD

4.457

Water Solubility, LogSw

-4.29

Polar Surface Area

62.916

Acid Dissociation Constant (pKa)

16.39

Base Dissociation Constant (pKb)

7.02

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

E881-0059 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Angiogenesis library (14822 compounds)

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

Protein Kinases Inhibitors Library (36801 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E881-0059 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E881-0059?
Check Price and Availability of E881-0059, 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 E881-0059 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E881-0059
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E881-0059
  • 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 E881-0059 available by request