5066-0318 Screening compound: prop-2-en-1-yl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate

5066-0318 Screening compound: prop-2-en-1-yl 6'-amino-5'-cyano-2'-methyl-2-oxo-1-(prop-2-yn-1-yl)-1,2-dihydrospiro[indole-3,4'-pyran]-3'-carboxylate
5066-0318 Screening compound: prop-2-en-1-yl 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 5066-0318
prop-2-en-1-yl 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

5066-0318

Molecular Formula

C21H17N3O4 (C21 H17 N3 O4)

Compound Name

prop-2-en-1-yl 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

prop-2-en-1-yl 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(OCC=C)=O

InChI

InChI=1S/C21H17N3O4/c1-4-10-24-16-9-7-6-8-14(16)21(20(24)26)15(12-22)18(23)28-13(3)17(21)19(25)27-11-5-2/h1,5-9H,2,10-11,23H2,3H3/t21-/m1/s1

InChI Key

NPHURIATJWFRNB-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD03250289

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.38

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

2.213

Distribution Coefficient, logD

2.213

Water Solubility, LogSw

-3.05

Polar Surface Area

83.459

Acid Dissociation Constant (pKa)

14.44

Base Dissociation Constant (pKb)

-0.43

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

5066-0318 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 5066-0318 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5066-0318?
Check Price and Availability of 5066-0318, 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 5066-0318 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5066-0318
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5066-0318
  • 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 5066-0318 available by request