5089-1198 Screening compound: 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-4-methylpentanoic acid

5089-1198 Screening compound: 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-4-methylpentanoic acid
5089-1198 Screening compound: 2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-4-methylpentanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5089-1198
2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-4-methylpentanoic acid

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

5089-1198

Molecular Formula

C15H19Br2NO4 (C15 H19 Br2 NO4)

Compound Name

2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.0~2,6~]dec-4-yl)-4-methylpentanoic acid

IUPAC name

2-{89-dibromo-35-dioxo-4-azatricyclo[5.2.1.0^{26}]decan-4-yl}-4-methylpentanoic acid

SMILES

CC(C)CC(C(O)=O)N(C(C(C(C1)C2Br)C3C1C2Br)=O)C3=O

InChI

InChI=1S/C15H19Br2NO4/c1-5(2)3-8(15(21)22)18-13(19)9-6-4-7(10(9)14(18)20)12(17)11(6)16/h5-12H,3-4H2,1-2H3,(H,21,22)

InChI Key

TYMIIMVBEWBJTR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02319305

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

437.13

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.673

Distribution Coefficient, logD

-2.382

Water Solubility, LogSw

-1.68

Polar Surface Area

57.941

Acid Dissociation Constant (pKa)

3.35

Base Dissociation Constant (pKb)

-6.59

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

80.00

5089-1198 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5089-1198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5089-1198?
Check Price and Availability of 5089-1198, 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 5089-1198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5089-1198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5089-1198
  • 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 5089-1198 available by request