C071-0454 Screening compound: 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-{1-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl}butanamide

C071-0454 Screening compound: 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-{1-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl}butanamide
C071-0454 Screening compound: 4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-{1-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl}butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C071-0454
4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-{1-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl}butanamide

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

C071-0454

Molecular Formula

C27H26F3N5O4S (C27 H26 F3 N5 O4 S)

Compound Name

4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-{1-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl}butanamide

IUPAC name

4-{[4-(2-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfonyl}-N-{1-[(4-methylphenyl)methyl]-1H-pyrazol-3-yl}butanamide

SMILES

Cc1ccc(Cn(cc2)nc2NC(CCCS(c2nc(-c(cccc3)c3OC)cc(C(F)(F)F)n2)(=O)=O)=O)cc1

InChI

InChI=1S/C27H26F3N5O4S/c1-18-9-11-19(12-10-18)17-35-14-13-24(34-35)33-25(36)8-5-15-40(37,38)26-31-21(16-23(32-26)27(28,29)30)20-6-3-4-7-22(20)39-2/h3-4,6-7,9-14,16H,5,8,15,17H2,1-2H3,(H,33,34,36)

InChI Key

PHESOAFTVFJBIQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06164177

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

573.6

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.905

Distribution Coefficient, logD

3.897

Water Solubility, LogSw

-3.99

Polar Surface Area

92.588

Acid Dissociation Constant (pKa)

9.12

Base Dissociation Constant (pKb)

0.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C071-0454 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with C071-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C071-0454?
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What is the minimum amount of C071-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C071-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C071-0454
  • 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 C071-0454 available by request