8012-4969 Screening compound: 1-acetyl-6'-amino-2-oxo-3'-(pyridin-4-yl)-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

8012-4969 Screening compound: 1-acetyl-6'-amino-2-oxo-3'-(pyridin-4-yl)-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
8012-4969 Screening compound: 1-acetyl-6'-amino-2-oxo-3'-(pyridin-4-yl)-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-4969
1-acetyl-6'-amino-2-oxo-3'-(pyridin-4-yl)-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

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

8012-4969

Molecular Formula

C21H14N6O3 (C21 H14 N6 O3)

Compound Name

1-acetyl-6'-amino-2-oxo-3'-(pyridin-4-yl)-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

IUPAC name

1-acetyl-6'-amino-2-oxo-3'-(pyridin-4-yl)-12-dihydro-1'H-spiro[indole-34'-pyrano[23-c]pyrazole]-5'-carbonitrile

SMILES

CC(N(C(C12C(C#N)=C(N)Oc3c1c(-c1ccncc1)n[nH]3)=O)c1c2cccc1)=O

InChI

InChI=1S/C21H14N6O3/c1-11(28)27-15-5-3-2-4-13(15)21(20(27)29)14(10-22)18(23)30-19-16(21)17(25-26-19)12-6-8-24-9-7-12/h2-9H,23H2,1H3,(H,25,26)/t21-/m0/s1

InChI Key

WJEFVKFJUWXLOJ-NRFANRHFSA-N

MDL Number (MFCD)

MFCD03036205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.38

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.212

Distribution Coefficient, logD

0.207

Water Solubility, LogSw

-1.58

Polar Surface Area

108.694

Acid Dissociation Constant (pKa)

12.66

Base Dissociation Constant (pKb)

5.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.50

8012-4969 in Drug Discovery

Included in Screening Libraries

Integrin Receptors Targeted library (1715 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:
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8012-4969 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-4969?
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What is the minimum amount of 8012-4969 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-4969
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-4969
  • 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 8012-4969 available by request