3021-0034 Screening compound: methyl 2-[2-({5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-4-methylpentanoate

3021-0034 Screening compound: methyl 2-[2-({5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-4-methylpentanoate
3021-0034 Screening compound: methyl 2-[2-({5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-4-methylpentanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3021-0034
methyl 2-[2-({5-ethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl}sulfanyl)acetamido]-4-methylpentanoate

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

3021-0034

Molecular Formula

C20H25N5O3S (C20 H25 N5 O3 S)

Compound Name

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

IUPAC name

methyl 2-[2-({5-ethyl-5H-[124]triazino[56-b]indol-3-yl}sulfanyl)acetamido]-4-methylpentanoate

SMILES

CCn1c2nc(SCC(NC(CC(C)C)C(OC)=O)=O)nnc2c2c1cccc2

InChI

InChI=1S/C20H25N5O3S/c1-5-25-15-9-7-6-8-13(15)17-18(25)22-20(24-23-17)29-11-16(26)21-14(10-12(2)3)19(27)28-4/h6-9,12,14H,5,10-11H2,1-4H3,(H,21,26)/t14-/m0/s1

InChI Key

QDDJASDSINIJDT-AWEZNQCLSA-N

MDL Number (MFCD)

MFCD01414655

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

415.52

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

3.040

Distribution Coefficient, logD

3.040

Water Solubility, LogSw

-3.25

Polar Surface Area

78.250

Acid Dissociation Constant (pKa)

13.13

Base Dissociation Constant (pKb)

1.03

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.00

3021-0034 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Antiviral Annotated Library (21441 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D

References: we are preparing a list of scientific research reports with 3021-0034 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3021-0034?
Check Price and Availability of 3021-0034, 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 3021-0034 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3021-0034
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3021-0034
  • 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 3021-0034 available by request