6194-0090 Screening compound: 9-(4-bromophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.0~2,10~.0~4,8~]tetradec-4(8)-en-6-one

6194-0090 Screening compound: 9-(4-bromophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.0~2,10~.0~4,8~]tetradec-4(8)-en-6-one
6194-0090 Screening compound: 9-(4-bromophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.0~2,10~.0~4,8~]tetradec-4(8)-en-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 6194-0090
9-(4-bromophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.0~2,10~.0~4,8~]tetradec-4(8)-en-6-one

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

6194-0090

Molecular Formula

C17H16BrNOS2 (C17 H16 BrNOS2)

Compound Name

9-(4-bromophenyl)-3,7-dithia-5-azatetracyclo[9.2.1.0~2,10~.0~4,8~]tetradec-4(8)-en-6-one

IUPAC name

9-(4-bromophenyl)-37-dithia-5-azatetracyclo[9.2.1.0^{210}.0^{48}]tetradec-4(8)-en-6-one

SMILES

O=C(N1)SC2=C1SC(C1CC3CC1)C3C2c(cc1)ccc1Br

InChI

InChI=1S/C17H16BrNOS2/c18-11-5-3-8(4-6-11)12-13-9-1-2-10(7-9)14(13)21-16-15(12)22-17(20)19-16/h3-6,9-10,12-14H,1-2,7H2,(H,19,20)

InChI Key

SQFALPKIUAOVMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03847605

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

394.36

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.424

Distribution Coefficient, logD

5.424

Water Solubility, LogSw

-5.79

Polar Surface Area

23.795

Acid Dissociation Constant (pKa)

11.50

Base Dissociation Constant (pKb)

-13.86

Number of Chiral Centers

5.00

Percent sp3 carbon bonding

47.10

6194-0090 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Akt-Targeted Library (14764 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 6194-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 6194-0090?
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What is the minimum amount of 6194-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 6194-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 6194-0090
  • 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 6194-0090 available by request