8016-2239 Screening compound: ethyl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate

8016-2239 Screening compound: ethyl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate
8016-2239 Screening compound: ethyl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-2239
ethyl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate

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

8016-2239

Molecular Formula

C23H21N5O3S (C23 H21 N5 O3 S)

Compound Name

ethyl 4-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)benzoate

IUPAC name

ethyl 4-(2-{[5-(prop-2-en-1-yl)-5H-[124]triazino[56-b]indol-3-yl]sulfanyl}acetamido)benzoate

SMILES

CCOC(c(cc1)ccc1NC(CSc1nnc(c(cccc2)c2n2CC=C)c2n1)=O)=O

InChI

InChI=1S/C23H21N5O3S/c1-3-13-28-18-8-6-5-7-17(18)20-21(28)25-23(27-26-20)32-14-19(29)24-16-11-9-15(10-12-16)22(30)31-4-2/h3,5-12H,1,4,13-14H2,2H3,(H,24,29)

InChI Key

WMLKLIWIHSHTAP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05854831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

447.52

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.525

Distribution Coefficient, logD

4.525

Water Solubility, LogSw

-4.17

Polar Surface Area

76.860

Acid Dissociation Constant (pKa)

11.11

Base Dissociation Constant (pKb)

-0.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

8016-2239 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8016-2239 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-2239?
Check Price and Availability of 8016-2239, 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 8016-2239 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-2239
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-2239
  • 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 8016-2239 available by request