5499-0673 Screening compound: 12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.0~2,6~.0~4,22~.0~9,14~.0~16,20~]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid

5499-0673 Screening compound: 12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.0~2,6~.0~4,22~.0~9,14~.0~16,20~]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid
5499-0673 Screening compound: 12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.0~2,6~.0~4,22~.0~9,14~.0~16,20~]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 5499-0673
12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.0~2,6~.0~4,22~.0~9,14~.0~16,20~]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic 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

5499-0673

Molecular Formula

C19H14BrNO5S2 (C19 H14 BrNO5 S2)

Compound Name

12-bromo-7,18-dioxo-8-oxa-17,21-dithia-19-azahexacyclo[13.7.0.0~2,6~.0~4,22~.0~9,14~.0~16,20~]docosa-9(14),10,12,16(20)-tetraene-5-carboxylic acid

IUPAC name

12-bromo-718-dioxo-8-oxa-1721-dithia-19-azahexacyclo[13.7.0.0^{26}.0^{422}.0^{914}.0^{1620}]docosa-9(14)101216(20)-tetraene-5-carboxylic acid

SMILES

OC(C(C(CC1C2C3c(cc(cc4)Br)c4O4)C2SC(N2)=C3SC2=O)C1C4=O)=O

InChI

InChI=1S/C19H14BrNO5S2/c20-5-1-2-9-6(3-5)10-11-7-4-8(12(17(22)23)13(7)18(24)26-9)14(11)27-16-15(10)28-19(25)21-16/h1-3,7-8,10-14H,4H2,(H,21,25)(H,22,23)

InChI Key

ZMJMJBZJCZCMAU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03618903

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

480.36

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.421

Distribution Coefficient, logD

0.489

Water Solubility, LogSw

-3.81

Polar Surface Area

73.456

Acid Dissociation Constant (pKa)

4.47

Base Dissociation Constant (pKb)

-14.27

Number of Chiral Centers

7.00

Percent sp3 carbon bonding

42.10

5499-0673 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • 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 5499-0673 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5499-0673?
Check Price and Availability of 5499-0673, 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 5499-0673 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5499-0673
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5499-0673
  • 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 5499-0673 available by request