T404-0846 Screening compound: 2-(thiophen-3-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,4-diazepan-1-yl)ethan-1-one

T404-0846 Screening compound: 2-(thiophen-3-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,4-diazepan-1-yl)ethan-1-one
T404-0846 Screening compound: 2-(thiophen-3-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,4-diazepan-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound T404-0846
2-(thiophen-3-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,4-diazepan-1-yl)ethan-1-one

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

T404-0846

Molecular Formula

C17H19N5OS (C17 H19 N5 OS)

Compound Name

2-(thiophen-3-yl)-1-(4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}-1,4-diazepan-1-yl)ethan-1-one

IUPAC name

2-(thiophen-3-yl)-1-(4-{[124]triazolo[43-a]pyridin-3-yl}-14-diazepan-1-yl)ethan-1-one

SMILES

O=C(Cc1cscc1)N(CCC1)CCN1c1nnc2n1cccc2

InChI

InChI=1S/C17H19N5OS/c23-16(12-14-5-11-24-13-14)20-6-3-7-21(10-9-20)17-19-18-15-4-1-2-8-22(15)17/h1-2,4-5,8,11,13H,3,6-7,9-10,12H2

InChI Key

IESAOTDQCVRWRJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD28121292

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

341.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.725

Distribution Coefficient, logD

1.725

Water Solubility, LogSw

-1.96

Polar Surface Area

42.120

Acid Dissociation Constant (pKa)

19.07

Base Dissociation Constant (pKb)

3.50

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

35.30

T404-0846 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 T404-0846 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T404-0846?
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What is the minimum amount of T404-0846 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T404-0846
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T404-0846
  • 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 T404-0846 available by request