8013-3052 Screening compound: 5-(4-bromophenyl)-10-(2-pyridyl)-3,4,5,10-tetraazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-3-ene-9,11-dione

8013-3052 Screening compound: 5-(4-bromophenyl)-10-(2-pyridyl)-3,4,5,10-tetraazatetracyclo[5.5.1.0~2,6~.0~8,12~]tridec-3-ene-9,11-dione
8013-3052 Screening compound: 5-(4-bromophenyl)-10-(2-pyridyl)-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 8013-3052
5-(4-bromophenyl)-10-(2-pyridyl)-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

8013-3052

Molecular Formula

C20H16BrN5O2 (C20 H16 BrN5 O2)

Compound Name

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

IUPAC name

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

SMILES

O=C(C(C1C2N(c(cc3)ccc3Br)N=NC2C2C1)C2C1=O)N1c1ncccc1

InChI

InChI=1S/C20H16BrN5O2/c21-10-4-6-11(7-5-10)26-18-13-9-12(17(18)23-24-26)15-16(13)20(28)25(19(15)27)14-3-1-2-8-22-14/h1-8,12-13,15-18H,9H2

InChI Key

HDCGBPKOWHLDLJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03765914

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.28

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.241

Distribution Coefficient, logD

3.241

Water Solubility, LogSw

-3.38

Polar Surface Area

65.038

Acid Dissociation Constant (pKa)

17.23

Base Dissociation Constant (pKb)

-0.81

Number of Chiral Centers

6.00

Percent sp3 carbon bonding

35.00

8013-3052 in Drug Discovery

Included in Screening Libraries

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8013-3052 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8013-3052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8013-3052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8013-3052
  • 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 8013-3052 available by request