6173-0391 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-methyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]-1-ethanone

6173-0391 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-methyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]-1-ethanone
6173-0391 Screening compound: 1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-methyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 6173-0391
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-methyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]-1-ethanone

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

6173-0391

Molecular Formula

C19H17N3OS3 (C19 H17 N3 OS3)

Compound Name

1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(4-methyl-5-thioxo-4,5-dihydro-1,3,4-thiadiazol-2-yl)sulfanyl]-1-ethanone

IUPAC name

1-{2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-2-yl}-2-[(4-methyl-5-sulfanylidene-45-dihydro-134-thiadiazol-2-yl)sulfanyl]ethan-1-one

SMILES

CN1N=C(SCC(N(c2c(CC3)cccc2)c2c3cccc2)=O)SC1=S

InChI

InChI=1S/C19H17N3OS3/c1-21-19(24)26-18(20-21)25-12-17(23)22-15-8-4-2-6-13(15)10-11-14-7-3-5-9-16(14)22/h2-9H,10-12H2,1H3

InChI Key

VCNCLXGVQJSTTM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03941489

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.135

Distribution Coefficient, logD

5.134

Water Solubility, LogSw

-4.99

Polar Surface Area

29.264

Acid Dissociation Constant (pKa)

24.64

Base Dissociation Constant (pKb)

-1.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.10

6173-0391 in Drug Discovery

Included in Screening Libraries

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

DGK Inhibitors Library (10558 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Hemic and lymphatic
  • Skin
  • Metabolic
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 6173-0391 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6173-0391?
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What is the minimum amount of 6173-0391 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6173-0391
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6173-0391
  • 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 6173-0391 available by request