C747-0045 Screening compound: N-(4-methylphenyl)-3-(6-{[2-(3-methylthiophen-2-yl)ethyl]amino}-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

C747-0045 Screening compound: N-(4-methylphenyl)-3-(6-{[2-(3-methylthiophen-2-yl)ethyl]amino}-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide
C747-0045 Screening compound: N-(4-methylphenyl)-3-(6-{[2-(3-methylthiophen-2-yl)ethyl]amino}-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C747-0045
N-(4-methylphenyl)-3-(6-{[2-(3-methylthiophen-2-yl)ethyl]amino}-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

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

C747-0045

Molecular Formula

C22H24N6OS (C22 H24 N6 OS)

Compound Name

N-(4-methylphenyl)-3-(6-{[2-(3-methylthiophen-2-yl)ethyl]amino}-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propanamide

IUPAC name

N-(4-methylphenyl)-3-(6-{[2-(3-methylthiophen-2-yl)ethyl]amino}-[124]triazolo[43-b]pyridazin-3-yl)propanamide

SMILES

Cc1c(CCNc(cc2)nn3c2nnc3CCC(Nc2ccc(C)cc2)=O)scc1

InChI

InChI=1S/C22H24N6OS/c1-15-3-5-17(6-4-15)24-22(29)10-9-21-26-25-20-8-7-19(27-28(20)21)23-13-11-18-16(2)12-14-30-18/h3-8,12,14H,9-11,13H2,1-2H3,(H,23,27)(H,24,29)

InChI Key

ZLPTUSFWTFXWEZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14791301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

420.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.524

Distribution Coefficient, logD

3.524

Water Solubility, LogSw

-3.64

Polar Surface Area

68.184

Acid Dissociation Constant (pKa)

12.40

Base Dissociation Constant (pKb)

1.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

C747-0045 in Drug Discovery

Included in Screening Libraries

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

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C747-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of C747-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C747-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C747-0045
  • 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 C747-0045 available by request