3047-5013 Screening compound: isopropyl 10-amino-11-cyano-2-methyl-4-oxo-4H-8b,3a-(epoxyetheno)indeno[1,2-b]furan-3-carboxylate

3047-5013 Screening compound: isopropyl 10-amino-11-cyano-2-methyl-4-oxo-4H-8b,3a-(epoxyetheno)indeno[1,2-b]furan-3-carboxylate
3047-5013 Screening compound: isopropyl 10-amino-11-cyano-2-methyl-4-oxo-4H-8b,3a-(epoxyetheno)indeno[1,2-b]furan-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3047-5013
isopropyl 10-amino-11-cyano-2-methyl-4-oxo-4H-8b,3a-(epoxyetheno)indeno[1,2-b]furan-3-carboxylate

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

3047-5013

Molecular Formula

C19H16N2O5 (C19 H16 N2 O5)

Compound Name

isopropyl 10-amino-11-cyano-2-methyl-4-oxo-4H-8b,3a-(epoxyetheno)indeno[1,2-b]furan-3-carboxylate

IUPAC name

propan-2-yl 14-amino-15-cyano-11-methyl-8-oxo-1213-dioxatetracyclo[7.3.3.0^{19}.0^{27}]pentadeca-2461014-pentaene-10-carboxylate

SMILES

CC(C)OC(C(C12C(c3c4cccc3)=O)=C(C)OC24OC(N)=C1C#N)=O

InChI

InChI=1S/C19H16N2O5/c1-9(2)24-17(23)14-10(3)25-19-12-7-5-4-6-11(12)15(22)18(14,19)13(8-20)16(21)26-19/h4-7,9H,21H2,1-3H3

InChI Key

IARGRXDKCRNPFY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02228860

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

352.35

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.245

Distribution Coefficient, logD

2.245

Water Solubility, LogSw

-2.87

Polar Surface Area

89.086

Acid Dissociation Constant (pKa)

16.91

Base Dissociation Constant (pKb)

-5.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.60

3047-5013 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 3047-5013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3047-5013?
Check Price and Availability of 3047-5013, 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 3047-5013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3047-5013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3047-5013
  • 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 3047-5013 available by request