8012-3519 Screening compound: 1-acetyl-6'-amino-3'-(4-fluorophenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

8012-3519 Screening compound: 1-acetyl-6'-amino-3'-(4-fluorophenyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
8012-3519 Screening compound: 1-acetyl-6'-amino-3'-(4-fluorophenyl)-2-oxo-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 8012-3519
1-acetyl-6'-amino-3'-(4-fluorophenyl)-2-oxo-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

8012-3519

Molecular Formula

C22H14FN5O3 (C22 H14 FN5 O3)

Compound Name

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

IUPAC name

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

SMILES

CC(N(C(C12C(C#N)=C(N)Oc3c1c(-c(cc1)ccc1F)n[nH]3)=O)c1c2cccc1)=O

InChI

InChI=1S/C22H14FN5O3/c1-11(29)28-16-5-3-2-4-14(16)22(21(28)30)15(10-24)19(25)31-20-17(22)18(26-27-20)12-6-8-13(23)9-7-12/h2-9H,25H2,1H3,(H,26,27)/t22-/m0/s1

InChI Key

WKESMNZESXNNKQ-QFIPXVFZSA-N

MDL Number (MFCD)

MFCD03035908

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.38

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.490

Distribution Coefficient, logD

1.490

Water Solubility, LogSw

-2.13

Polar Surface Area

99.266

Acid Dissociation Constant (pKa)

12.92

Base Dissociation Constant (pKb)

-1.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

9.09

8012-3519 in Drug Discovery

Included in Screening Libraries

BRD4 Targeted Library (4534 compounds)

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

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
  • Hemic and lymphatic
  • Cardiovascular
  • Metabolic
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Immune system
Targets:
  • Others
  • Others
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8012-3519 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-3519?
Check Price and Availability of 8012-3519, 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 8012-3519 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-3519
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-3519
  • 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 8012-3519 available by request