6456-0393 Screening compound: 2-{[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl]sulfanyl}nicotinic acid

6456-0393 Screening compound: 2-{[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl]sulfanyl}nicotinic acid
6456-0393 Screening compound: 2-{[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl]sulfanyl}nicotinic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 6456-0393
2-{[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl]sulfanyl}nicotinic 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

6456-0393

Molecular Formula

C22H18N2O3S (C22 H18 N2 O3 S)

Compound Name

2-{[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl]sulfanyl}nicotinic acid

IUPAC name

2-[(2-{2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-2-yl}-2-oxoethyl)sulfanyl]pyridine-3-carboxylic acid

SMILES

OC(c1cccnc1SCC(N(c1c(CC2)cccc1)c1c2cccc1)=O)=O

InChI

InChI=1S/C22H18N2O3S/c25-20(14-28-21-17(22(26)27)8-5-13-23-21)24-18-9-3-1-6-15(18)11-12-16-7-2-4-10-19(16)24/h1-10,13H,11-12,14H2,(H,26,27)

InChI Key

VNWRPTKJKCMSSF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03904160

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.382

Distribution Coefficient, logD

2.283

Water Solubility, LogSw

-4.27

Polar Surface Area

51.261

Acid Dissociation Constant (pKa)

5.31

Base Dissociation Constant (pKb)

-0.76

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.60

6456-0393 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 6456-0393 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6456-0393?
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What is the minimum amount of 6456-0393 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6456-0393
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6456-0393
  • 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 6456-0393 available by request