D549-1045 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide

D549-1045 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide
D549-1045 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D549-1045
2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide

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

D549-1045

Molecular Formula

C22H21FN6O2S2 (C22 H21 FN6 O2 S2)

Compound Name

2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide

IUPAC name

2-[(5-{3-aminothieno[23-b]pyridin-2-yl}-4-(4-fluorophenyl)-4H-124-triazol-3-yl)sulfanyl]-N-[(oxolan-2-yl)methyl]acetamide

SMILES

Nc1c(-c(n2-c(cc3)ccc3F)nnc2SCC(NCC2OCCC2)=O)sc2ncccc12

InChI

InChI=1S/C22H21FN6O2S2/c23-13-5-7-14(8-6-13)29-20(19-18(24)16-4-1-9-25-21(16)33-19)27-28-22(29)32-12-17(30)26-11-15-3-2-10-31-15/h1,4-9,15H,2-3,10-12,24H2,(H,26,30)/t15-/m1/s1

InChI Key

XTOXRQMGRNHDFN-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD27591916

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

484.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.394

Distribution Coefficient, logD

2.394

Water Solubility, LogSw

-2.77

Polar Surface Area

87.377

Acid Dissociation Constant (pKa)

14.57

Base Dissociation Constant (pKb)

3.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

D549-1045 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D549-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D549-1045?
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What is the minimum amount of D549-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D549-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D549-1045
  • 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 D549-1045 available by request