8012-0102 Screening compound: methyl 2-[6'-amino-3'-(4-butoxyphenyl)-5'-cyano-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetate

8012-0102 Screening compound: methyl 2-[6'-amino-3'-(4-butoxyphenyl)-5'-cyano-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetate
8012-0102 Screening compound: methyl 2-[6'-amino-3'-(4-butoxyphenyl)-5'-cyano-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-0102
methyl 2-[6'-amino-3'-(4-butoxyphenyl)-5'-cyano-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazol]-1-yl]acetate

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

8012-0102

Molecular Formula

C27H25N5O5 (C27 H25 N5 O5)

Compound Name

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

IUPAC name

methyl 2-[6'-amino-3'-(4-butoxyphenyl)-5'-cyano-2-oxo-12-dihydro-1'H-spiro[indole-34'-pyrano[23-c]pyrazol]-1-yl]acetate

SMILES

CCCCOc(cc1)ccc1-c1n[nH]c2c1C(c(cccc1)c1N1CC(OC)=O)(C1=O)C(C#N)=C(N)O2

InChI

InChI=1S/C27H25N5O5/c1-3-4-13-36-17-11-9-16(10-12-17)23-22-25(31-30-23)37-24(29)19(14-28)27(22)18-7-5-6-8-20(18)32(26(27)34)15-21(33)35-2/h5-12H,3-4,13,15,29H2,1-2H3,(H,30,31)/t27-/m0/s1

InChI Key

QTPUDUPWTVOFCJ-MHZLTWQESA-N

MDL Number (MFCD)

MFCD03035503

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

499.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.311

Distribution Coefficient, logD

3.311

Water Solubility, LogSw

-3.93

Polar Surface Area

114.210

Acid Dissociation Constant (pKa)

12.92

Base Dissociation Constant (pKb)

-0.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.90

8012-0102 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8012-0102 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-0102?
Check Price and Availability of 8012-0102, 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 8012-0102 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-0102
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-0102
  • 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 8012-0102 available by request