8013-2086 Screening compound: 10-(4-methylphenyl)-5-(2-nitrophenyl)-3,4,5,10-tetraazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-3-ene-9,11-dione

8013-2086 Screening compound: 10-(4-methylphenyl)-5-(2-nitrophenyl)-3,4,5,10-tetraazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-3-ene-9,11-dione
8013-2086 Screening compound: 10-(4-methylphenyl)-5-(2-nitrophenyl)-3,4,5,10-tetraazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-3-ene-9,11-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8013-2086
10-(4-methylphenyl)-5-(2-nitrophenyl)-3,4,5,10-tetraazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-3-ene-9,11-dione

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

8013-2086

Molecular Formula

C22H19N5O4 (C22 H19 N5 O4)

Compound Name

10-(4-methylphenyl)-5-(2-nitrophenyl)-3,4,5,10-tetraazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-3-ene-9,11-dione

IUPAC name

10-(4-methylphenyl)-5-(2-nitrophenyl)-34510-tetraazatetracyclo[5.5.1.0^{26}.0^{812}]tridec-3-ene-911-dione

SMILES

Cc(cc1)ccc1N(C(C(C(C1)C23)C4C1C3N=NN2c(cccc1)c1[N+]([O-])=O)=O)C4=O

InChI

InChI=1S/C22H19N5O4/c1-11-6-8-12(9-7-11)25-21(28)17-13-10-14(18(17)22(25)29)20-19(13)23-24-26(20)15-4-2-3-5-16(15)27(30)31/h2-9,13-14,17-20H,10H2,1H3

InChI Key

FUDXRGXMLQXLPF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03763689

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.42

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.161

Distribution Coefficient, logD

3.161

Water Solubility, LogSw

-3.49

Polar Surface Area

89.306

Acid Dissociation Constant (pKa)

16.75

Base Dissociation Constant (pKb)

-2.37

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

36.40

8013-2086 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with 8013-2086 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8013-2086?
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What is the minimum amount of 8013-2086 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-2086
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-2086
  • 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 8013-2086 available by request