8012-0098 Screening compound: 2-[6'-amino-5'-cyano-3'-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetic acid

8012-0098 Screening compound: 2-[6'-amino-5'-cyano-3'-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetic acid
8012-0098 Screening compound: 2-[6'-amino-5'-cyano-3'-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0098
2-[6'-amino-5'-cyano-3'-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetic acid

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

8012-0098

Molecular Formula

C24H19N5O6 (C24 H19 N5 O6)

Compound Name

2-[6'-amino-5'-cyano-3'-(3,4-dimethoxyphenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetic acid

IUPAC name

2-[6'-amino-5'-cyano-3'-(34-dimethoxyphenyl)-2-oxo-12-dihydro-1'H-spiro[indole-34'-pyrano[23-c]pyrazol]-1-yl]acetic acid

SMILES

COc(ccc(-c1n[nH]c2c1C(c(cccc1)c1N1CC(O)=O)(C1=O)C(C#N)=C(N)O2)c1)c1OC

InChI

InChI=1S/C24H19N5O6/c1-33-16-8-7-12(9-17(16)34-2)20-19-22(28-27-20)35-21(26)14(10-25)24(19)13-5-3-4-6-15(13)29(23(24)32)11-18(30)31/h3-9H,11,26H2,1-2H3,(H,27,28)(H,30,31)/t24-/m0/s1

InChI Key

JZNVAJFMSDLSKS-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03035499

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

473.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.530

Distribution Coefficient, logD

-3.746

Water Solubility, LogSw

-2.28

Polar Surface Area

129.858

Acid Dissociation Constant (pKa)

3.12

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

16.70

8012-0098 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Dark Chemical Matter Library (18430 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Antibacterial Compounds Library (13827 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 8012-0098 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0098?
Check Price and Availability of 8012-0098, 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 8012-0098 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0098
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0098
  • 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 8012-0098 available by request