D549-2997 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

D549-2997 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide
D549-2997 Screening compound: 2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D549-2997
2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

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

D549-2997

Molecular Formula

C20H24N6OS2 (C20 H24 N6 OS2)

Compound Name

2-[(5-{3-aminothieno[2,3-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

IUPAC name

2-[(5-{3-aminothieno[23-b]pyridin-2-yl}-4-(prop-2-en-1-yl)-4H-124-triazol-3-yl)sulfanyl]-N-cyclohexylacetamide

SMILES

C=CCn1c(SCC(NC2CCCCC2)=O)nnc1-c(sc1ncccc11)c1N

InChI

InChI=1S/C20H24N6OS2/c1-2-11-26-18(17-16(21)14-9-6-10-22-19(14)29-17)24-25-20(26)28-12-15(27)23-13-7-4-3-5-8-13/h2,6,9-10,13H,1,3-5,7-8,11-12,21H2,(H,23,27)

InChI Key

YLLOTSCYVIIAFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27592098

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.378

Distribution Coefficient, logD

3.376

Water Solubility, LogSw

-3.59

Polar Surface Area

77.955

Acid Dissociation Constant (pKa)

15.76

Base Dissociation Constant (pKb)

4.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

D549-2997 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 D549-2997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D549-2997?
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What is the minimum amount of D549-2997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D549-2997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D549-2997
  • 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 D549-2997 available by request