E513-0891 Screening compound: 4-bromo-2-fluorobenzyl (5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

E513-0891 Screening compound: 4-bromo-2-fluorobenzyl (5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide
E513-0891 Screening compound: 4-bromo-2-fluorobenzyl (5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound E513-0891
4-bromo-2-fluorobenzyl (5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

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

E513-0891

Molecular Formula

C16H11BrFN3S2 (C16 H11 BrFN3 S2)

Compound Name

4-bromo-2-fluorobenzyl (5-methylthieno[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8-yl) sulfide

IUPAC name

9-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}-12-methyl-5-thia-11011-triazatricyclo[6.4.0.0^{26}]dodeca-2(6)37911-pentaene

SMILES

Cc(n1c2cc3c1ccs3)nnc2SCc(ccc(Br)c1)c1F

InChI

InChI=1S/C16H11BrFN3S2/c1-9-19-20-16(14-7-15-13(21(9)14)4-5-22-15)23-8-10-2-3-11(17)6-12(10)18/h2-7H,8H2,1H3

InChI Key

KSRLQEURQBOHGS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14893472

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

408.32

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.803

Distribution Coefficient, logD

4.803

Water Solubility, LogSw

-4.71

Polar Surface Area

22.114

Acid Dissociation Constant (pKa)

24.91

Base Dissociation Constant (pKb)

-2.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

E513-0891 in Drug Discovery

Included in Screening Libraries

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

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 E513-0891 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E513-0891?
Check Price and Availability of E513-0891, 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 E513-0891 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E513-0891
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E513-0891
  • 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 E513-0891 available by request