D549-2599 Screening compound: methyl 4-{[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate

D549-2599 Screening compound: methyl 4-{[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate
D549-2599 Screening compound: methyl 4-{[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound D549-2599
methyl 4-{[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-[(oxolan-2-yl)methyl]-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoate

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

D549-2599

Molecular Formula

C23H23N5O3S2 (C23 H23 N5 O3 S2)

Compound Name

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

IUPAC name

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

SMILES

COC(c1ccc(CSc2nnc(-c(sc3ncccc33)c3N)n2CC2OCCC2)cc1)=O

InChI

InChI=1S/C23H23N5O3S2/c1-30-22(29)15-8-6-14(7-9-15)13-32-23-27-26-20(28(23)12-16-4-3-11-31-16)19-18(24)17-5-2-10-25-21(17)33-19/h2,5-10,16H,3-4,11-13,24H2,1H3/t16-/m1/s1

InChI Key

VAZVPROLCWCHBL-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD27592079

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

481.6

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.430

Distribution Coefficient, logD

3.428

Water Solubility, LogSw

-3.62

Polar Surface Area

83.336

Acid Dissociation Constant (pKa)

19.73

Base Dissociation Constant (pKb)

4.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

D549-2599 in Drug Discovery

Included in Screening Libraries

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

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with D549-2599 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D549-2599?
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What is the minimum amount of D549-2599 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D549-2599
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D549-2599
  • 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 D549-2599 available by request