5066-0245 Screening compound: methyl 2-amino-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

5066-0245 Screening compound: methyl 2-amino-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate
5066-0245 Screening compound: methyl 2-amino-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5066-0245
methyl 2-amino-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-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

5066-0245

Molecular Formula

C19H18N2O5 (C19 H18 N2 O5)

Compound Name

methyl 2-amino-1'-methyl-2',5-dioxo-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-indole]-3-carboxylate

IUPAC name

methyl 2-amino-1'-methyl-2'5-dioxo-1'2'5678-hexahydrospiro[chromene-43'-indole]-3-carboxylate

SMILES

CN(C(C12C(C(CCC3)=O)=C3OC(N)=C1C(OC)=O)=O)c1c2cccc1

InChI

InChI=1S/C19H18N2O5/c1-21-11-7-4-3-6-10(11)19(18(21)24)14-12(22)8-5-9-13(14)26-16(20)15(19)17(23)25-2/h3-4,6-7H,5,8-9,20H2,1-2H3/t19-/m1/s1

InChI Key

SUCKVQIDAWGDHP-LJQANCHMSA-N

MDL Number (MFCD)

MFCD02949221

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.101

Distribution Coefficient, logD

1.101

Water Solubility, LogSw

-2.12

Polar Surface Area

79.226

Acid Dissociation Constant (pKa)

13.70

Base Dissociation Constant (pKb)

0.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

5066-0245 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 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

References: we are preparing a list of scientific research reports with 5066-0245 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5066-0245?
Check Price and Availability of 5066-0245, 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 5066-0245 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5066-0245
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5066-0245
  • 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 5066-0245 available by request