4570-0052 Screening compound: methyl 3-methyl-2-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)butanoate

4570-0052 Screening compound: methyl 3-methyl-2-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)butanoate
4570-0052 Screening compound: methyl 3-methyl-2-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4570-0052
methyl 3-methyl-2-(2-{[5-(prop-2-en-1-yl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}acetamido)butanoate

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

4570-0052

Molecular Formula

C20H23N5O3S (C20 H23 N5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)C(C(OC)=O)NC(CSc1nnc(c(cccc2)c2n2CC=C)c2n1)=O

InChI

InChI=1S/C20H23N5O3S/c1-5-10-25-14-9-7-6-8-13(14)17-18(25)22-20(24-23-17)29-11-15(26)21-16(12(2)3)19(27)28-4/h5-9,12,16H,1,10-11H2,2-4H3,(H,21,26)/t16-/m0/s1

InChI Key

SYKGCJIGRJXLTP-INIZCTEOSA-N

MDL Number (MFCD)

MFCD04128749

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.5

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

3.152

Distribution Coefficient, logD

3.152

Water Solubility, LogSw

-3.22

Polar Surface Area

78.226

Acid Dissociation Constant (pKa)

14.85

Base Dissociation Constant (pKb)

0.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

4570-0052 in Drug Discovery

Included in Screening Libraries

Antiviral Annotated Library (21441 compounds)

DGK Inhibitors Library (10558 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 4570-0052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4570-0052?
Check Price and Availability of 4570-0052, 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 4570-0052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4570-0052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4570-0052
  • 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 4570-0052 available by request