8013-1313 Screening compound: 6'-amino-3'-(2,5-dimethyl-3-thienyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile

8013-1313 Screening compound: 6'-amino-3'-(2,5-dimethyl-3-thienyl)-2-oxo-1,2-dihydro-1'H-spiro[indole-3,4'-pyrano[2,3-c]pyrazole]-5'-carbonitrile
8013-1313 Screening compound: 6'-amino-3'-(2,5-dimethyl-3-thienyl)-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 8013-1313
6'-amino-3'-(2,5-dimethyl-3-thienyl)-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

8013-1313

Molecular Formula

C20H15N5O2S (C20 H15 N5 O2 S)

Compound Name

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

IUPAC name

6'-amino-3'-(25-dimethylthiophen-3-yl)-2-oxo-12-dihydro-1'H-spiro[indole-34'-pyrano[23-c]pyrazole]-5'-carbonitrile

SMILES

Cc1cc(-c2n[nH]c3c2C(c(cccc2)c2N2)(C2=O)C(C#N)=C(N)O3)c(C)s1

InChI

InChI=1S/C20H15N5O2S/c1-9-7-11(10(2)28-9)16-15-18(25-24-16)27-17(22)13(8-21)20(15)12-5-3-4-6-14(12)23-19(20)26/h3-7H,22H2,1-2H3,(H,23,26)(H,24,25)/t20-/m0/s1

InChI Key

NSPALQARYPMKDZ-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD03409201

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

4.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.996

Distribution Coefficient, logD

2.996

Water Solubility, LogSw

-3.65

Polar Surface Area

96.735

Acid Dissociation Constant (pKa)

11.35

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.00

8013-1313 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with 8013-1313 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-1313?
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What is the minimum amount of 8013-1313 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-1313
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-1313
  • 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 8013-1313 available by request