8002-7069 Screening compound: (5R)-4-(3-bromo-4-fluorophenyl)-3-cyano-6-oxo-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinethiolate

8002-7069 Screening compound: (5R)-4-(3-bromo-4-fluorophenyl)-3-cyano-6-oxo-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinethiolate
8002-7069 Screening compound: (5R)-4-(3-bromo-4-fluorophenyl)-3-cyano-6-oxo-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinethiolate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8002-7069
(5R)-4-(3-bromo-4-fluorophenyl)-3-cyano-6-oxo-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinethiolate

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

8002-7069

Molecular Formula

C17H11BrFN3OS (C17 H11 BrFN3 OS)

Compound Name

(5R)-4-(3-bromo-4-fluorophenyl)-3-cyano-6-oxo-5-(1-pyridiniumyl)-1,4,5,6-tetrahydro-2-pyridinethiolate

IUPAC name

[(3'R)-4'-(3-bromo-4-fluorophenyl)-5'-cyano-2'-oxo-1'2'3'4'-tetrahydro-1lambda5-[13'-bipyridin]-1-ylium-6'-yl]sulfanide

SMILES

N#CC(C(C(C(N1)=O)[n+]2ccccc2)c(cc2)cc(Br)c2F)=C1[S-]

InChI

InChI=1S/C17H11BrFN3OS/c18-12-8-10(4-5-13(12)19)14-11(9-20)17(24)21-16(23)15(14)22-6-2-1-3-7-22/h1-8,14-15H,(H-,21,23,24)/t14?,15-/m0/s1

InChI Key

NTGCZZBUBZTSQP-LOACHALJSA-N

MDL Number (MFCD)

MFCD00742426

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.26

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.425

Distribution Coefficient, logD

2.386

Water Solubility, LogSw

-3.10

Polar Surface Area

43.175

Acid Dissociation Constant (pKa)

8.43

Base Dissociation Constant (pKb)

-0.99

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

11.80

8002-7069 in Drug Discovery

Included in Screening Libraries

Autophagy-Targeted Library (4564 compounds)

KRAS-Targeted Library (16000 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8002-7069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8002-7069?
Check Price and Availability of 8002-7069, 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 8002-7069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8002-7069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8002-7069
  • 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 8002-7069 available by request