3698-0106 Screening compound: 2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

3698-0106 Screening compound: 2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide
3698-0106 Screening compound: 2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 3698-0106
2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

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

3698-0106

Molecular Formula

C27H26N6O3S2 (C27 H26 N6 O3 S2)

Compound Name

2-{[5-(2-phenylethyl)-5H-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

IUPAC name

2-{[5-(2-phenylethyl)-5H-[124]triazino[56-b]indol-3-yl]sulfanyl}-N-(4-sulfamoylphenyl)butanamide

SMILES

CCC(C(Nc(cc1)ccc1S(N)(=O)=O)=O)Sc1nnc(c(cccc2)c2n2CCc3ccccc3)c2n1

InChI

InChI=1S/C27H26N6O3S2/c1-2-23(26(34)29-19-12-14-20(15-13-19)38(28,35)36)37-27-30-25-24(31-32-27)21-10-6-7-11-22(21)33(25)17-16-18-8-4-3-5-9-18/h3-15,23H,2,16-17H2,1H3,(H,29,34)(H2,28,35,36)/t23-/m0/s1

InChI Key

QYSRJGRVJZYNHZ-QHCPKHFHSA-N

MDL Number (MFCD)

MFCD02927983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

546.67

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.335

Distribution Coefficient, logD

4.334

Water Solubility, LogSw

-4.23

Polar Surface Area

106.651

Acid Dissociation Constant (pKa)

9.91

Base Dissociation Constant (pKb)

-0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

18.50

3698-0106 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 3698-0106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3698-0106?
Check Price and Availability of 3698-0106, 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 3698-0106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3698-0106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3698-0106
  • 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 3698-0106 available by request