5066-0129 Screening compound: 3'-benzyl 5'-ethyl 2'-amino-5-bromo-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

5066-0129 Screening compound: 3'-benzyl 5'-ethyl 2'-amino-5-bromo-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate
5066-0129 Screening compound: 3'-benzyl 5'-ethyl 2'-amino-5-bromo-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5066-0129
3'-benzyl 5'-ethyl 2'-amino-5-bromo-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

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

5066-0129

Molecular Formula

C26H25BrN2O6 (C26 H25 BrN2 O6)

Compound Name

3'-benzyl 5'-ethyl 2'-amino-5-bromo-2-oxo-6'-propyl-1,2-dihydrospiro[indole-3,4'-pyran]-3',5'-dicarboxylate

IUPAC name

3'-benzyl 5'-ethyl 2'-amino-5-bromo-2-oxo-6'-propyl-12-dihydrospiro[indole-34'-pyran]-3'5'-dicarboxylate

SMILES

CCCC(OC(N)=C(C1(c(cc(cc2)Br)c2N2)C2=O)C(OCc2ccccc2)=O)=C1C(OCC)=O

InChI

InChI=1S/C26H25BrN2O6/c1-3-8-19-20(23(30)33-4-2)26(17-13-16(27)11-12-18(17)29-25(26)32)21(22(28)35-19)24(31)34-14-15-9-6-5-7-10-15/h5-7,9-13H,3-4,8,14,28H2,1-2H3,(H,29,32)/t26-/m0/s1

InChI Key

JIBLWQNLWNZHRI-SANMLTNESA-N

MDL Number (MFCD)

MFCD02061608

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

541.4

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.310

Distribution Coefficient, logD

5.309

Water Solubility, LogSw

-5.43

Polar Surface Area

96.686

Acid Dissociation Constant (pKa)

9.97

Base Dissociation Constant (pKb)

1.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

5066-0129 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5066-0129 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5066-0129?
Check Price and Availability of 5066-0129, 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 5066-0129 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5066-0129
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5066-0129
  • 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 5066-0129 available by request