4218-0017 Screening compound: 1313-dibutyl-11-(dimethylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

4218-0017 Screening compound: 1313-dibutyl-11-(dimethylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide
4218-0017 Screening compound: 1313-dibutyl-11-(dimethylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4218-0017
1313-dibutyl-11-(dimethylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

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

4218-0017

Molecular Formula

C18H29BN4S (C18 H29 BN4 S)

Compound Name

1313-dibutyl-11-(dimethylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

IUPAC name

1313-dibutyl-11-(dimethylamino)-8-thia-1lambda51012-triaza-13-boratricyclo[7.4.0.0^{27}]trideca-1(9)2(7)3510-pentaen-1-ylium-13-uide

SMILES

CCCC[B-](CCCC)(NC(N(C)C)=N1)[n+]2c1sc1c2cccc1

InChI

InChI=1S/C18H29BN4S/c1-5-7-13-19(14-8-6-2)21-17(22(3)4)20-18-23(19)15-11-9-10-12-16(15)24-18/h9-12H,5-8,13-14H2,1-4H3,(H,20,21)

InChI Key

FQZCKGSUFBZWPZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01001609

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.33

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

5.921

Distribution Coefficient, logD

4.388

Water Solubility, LogSw

-5.62

Polar Surface Area

28.004

Acid Dissociation Constant (pKa)

15.57

Base Dissociation Constant (pKb)

8.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

55.60

4218-0017 in Drug Discovery

Included in Screening Libraries

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 4218-0017 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4218-0017?
Check Price and Availability of 4218-0017, 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 4218-0017 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4218-0017
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4218-0017
  • 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 4218-0017 available by request