3613-0040 Screening compound: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone

3613-0040 Screening compound: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone
3613-0040 Screening compound: 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 3613-0040
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-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

3613-0040

Molecular Formula

C23H19N3OS2 (C23 H19 N3 OS2)

Compound Name

2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-1-ethanone

IUPAC name

2-[(6-amino-13-benzothiazol-2-yl)sulfanyl]-1-{2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-2-yl}ethan-1-one

SMILES

Nc(cc1)cc2c1nc(SCC(N(c1c(CC3)cccc1)c1c3cccc1)=O)s2

InChI

InChI=1S/C23H19N3OS2/c24-17-11-12-18-21(13-17)29-23(25-18)28-14-22(27)26-19-7-3-1-5-15(19)9-10-16-6-2-4-8-20(16)26/h1-8,11-13H,9-10,14,24H2

InChI Key

KDQLOBGPHLWMBN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02614776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

417.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.362

Distribution Coefficient, logD

5.362

Water Solubility, LogSw

-5.67

Polar Surface Area

43.561

Acid Dissociation Constant (pKa)

17.31

Base Dissociation Constant (pKb)

6.63

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.00

3613-0040 in Drug Discovery

Included in Screening Libraries

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 3613-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3613-0040?
Check Price and Availability of 3613-0040, 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 3613-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3613-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3613-0040
  • 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 3613-0040 available by request