8001-1558 Screening compound: (4S,5R,6R)-5-(6-chloro-1-quinoliniumyl)-3-cyano-6-hydroxy-6-phenyl-4-(3-thienyl)-1,4,5,6-tetrahydro-2-pyridinethiolate

8001-1558 Screening compound: (4S,5R,6R)-5-(6-chloro-1-quinoliniumyl)-3-cyano-6-hydroxy-6-phenyl-4-(3-thienyl)-1,4,5,6-tetrahydro-2-pyridinethiolate
8001-1558 Screening compound: (4S,5R,6R)-5-(6-chloro-1-quinoliniumyl)-3-cyano-6-hydroxy-6-phenyl-4-(3-thienyl)-1,4,5,6-tetrahydro-2-pyridinethiolate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8001-1558
(4S,5R,6R)-5-(6-chloro-1-quinoliniumyl)-3-cyano-6-hydroxy-6-phenyl-4-(3-thienyl)-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

8001-1558

Molecular Formula

C25H18ClN3OS2 (C25 H18 ClN3 OS2)

Compound Name

(4S,5R,6R)-5-(6-chloro-1-quinoliniumyl)-3-cyano-6-hydroxy-6-phenyl-4-(3-thienyl)-1,4,5,6-tetrahydro-2-pyridinethiolate

IUPAC name

[(4S5R6R)-5-(6-chloro-1lambda5-quinolin-1-ylium-1-yl)-3-cyano-6-hydroxy-6-phenyl-4-(thiophen-3-yl)-1456-tetrahydropyridin-2-yl]sulfanide

SMILES

N#CC([C@@H]([C@H]([C@](c1ccccc1)(N1)O)[n+]2c(ccc(Cl)c3)c3ccc2)c2cscc2)=C1[S-]

InChI

InChI=1S/C25H18ClN3OS2/c26-19-8-9-21-16(13-19)5-4-11-29(21)23-22(17-10-12-32-15-17)20(14-27)24(31)28-25(23,30)18-6-2-1-3-7-18/h1-13,15,22-23,28,30H/t22-,23+,25+/m0/s1

InChI Key

MVVRSFFRAZNNJG-JBRSBNLGSA-N

MDL Number (MFCD)

MFCD00741500

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

476.02

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.519

Distribution Coefficient, logD

5.519

Water Solubility, LogSw

-5.99

Polar Surface Area

45.556

Acid Dissociation Constant (pKa)

11.88

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

12.00

8001-1558 in Drug Discovery

Included in Screening Libraries

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

C-Met Library (15277 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Receptor's ligands
  • Epigenetic
  • PPI modulators

References: we are preparing a list of scientific research reports with 8001-1558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8001-1558?
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What is the minimum amount of 8001-1558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8001-1558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8001-1558
  • 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 8001-1558 available by request