5587-0268 Screening compound: benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

5587-0268 Screening compound: benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
5587-0268 Screening compound: benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5587-0268
benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-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

5587-0268

Molecular Formula

C25H19N3O4 (C25 H19 N3 O4)

Compound Name

benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

IUPAC name

benzyl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-12-dihydrospiro[indole-34'-pyran]-3'-carboxylate

SMILES

CC(OC(N)=C(C1(c(cccc2)c2N2CC#C)C2=O)C#N)=C1C(OCc1ccccc1)=O

InChI

InChI=1S/C25H19N3O4/c1-3-13-28-20-12-8-7-11-18(20)25(24(28)30)19(14-26)22(27)32-16(2)21(25)23(29)31-15-17-9-5-4-6-10-17/h1,4-12H,13,15,27H2,2H3/t25-/m1/s1

InChI Key

LKTWHQLGBLDGCK-RUZDIDTESA-N

MDL Number (MFCD)

MFCD14710663

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.283

Distribution Coefficient, logD

3.283

Water Solubility, LogSw

-3.90

Polar Surface Area

83.269

Acid Dissociation Constant (pKa)

14.44

Base Dissociation Constant (pKb)

-0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.00

5587-0268 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5587-0268 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5587-0268?
Check Price and Availability of 5587-0268, 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 5587-0268 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5587-0268
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5587-0268
  • 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 5587-0268 available by request