C453-0322 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperazine

C453-0322 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperazine
C453-0322 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound C453-0322
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperazine

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

C453-0322

Molecular Formula

C27H28N4O5S (C27 H28 N4 O5 S)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-[3-(3,4-dimethoxyphenyl)-1-methyl-1H-thieno[2,3-c]pyrazole-5-carbonyl]piperazine

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-4-[3-(34-dimethoxyphenyl)-1-methyl-1H-thieno[23-c]pyrazole-5-carbonyl]piperazine

SMILES

Cn(c1c2cc(C(N3CCN(Cc(cc4)cc5c4OCO5)CC3)=O)s1)nc2-c(cc1)cc(OC)c1OC

InChI

InChI=1S/C27H28N4O5S/c1-29-27-19(25(28-29)18-5-7-20(33-2)22(13-18)34-3)14-24(37-27)26(32)31-10-8-30(9-11-31)15-17-4-6-21-23(12-17)36-16-35-21/h4-7,12-14H,8-11,15-16H2,1-3H3

InChI Key

FJEXSXAEEHBDMJ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14759700

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.406

Distribution Coefficient, logD

3.222

Water Solubility, LogSw

-3.76

Polar Surface Area

67.921

Acid Dissociation Constant (pKa)

28.69

Base Dissociation Constant (pKb)

7.12

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

C453-0322 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C453-0322 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C453-0322?
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What is the minimum amount of C453-0322 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C453-0322
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C453-0322
  • 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 C453-0322 available by request