0104-0045 Screening compound: 3-(3-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}benzamido)-1-phenyl-1H-pyrazol-5-yl 4-(propan-2-yl)benzene-1-sulfonate

0104-0045 Screening compound: 3-(3-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}benzamido)-1-phenyl-1H-pyrazol-5-yl 4-(propan-2-yl)benzene-1-sulfonate
0104-0045 Screening compound: 3-(3-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}benzamido)-1-phenyl-1H-pyrazol-5-yl 4-(propan-2-yl)benzene-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound 0104-0045
3-(3-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}benzamido)-1-phenyl-1H-pyrazol-5-yl 4-(propan-2-yl)benzene-1-sulfonate

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

0104-0045

Molecular Formula

C45H54N4O6S (C45 H54 N4 O6 S)

Compound Name

3-(3-{2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamido}benzamido)-1-phenyl-1H-pyrazol-5-yl 4-(propan-2-yl)benzene-1-sulfonate

IUPAC name

3-(3-{2-[24-bis(2-methylbutan-2-yl)phenoxy]butanamido}benzamido)-1-phenyl-1H-pyrazol-5-yl 4-(propan-2-yl)benzene-1-sulfonate

SMILES

CCC(C(Nc1cccc(C(Nc(cc2OS(c3ccc(C(C)C)cc3)(=O)=O)nn2-c2ccccc2)=O)c1)=O)Oc1c(C(C)(C)CC)cc(C(C)(C)CC)cc1

InChI

InChI=1S/C45H54N4O6S/c1-10-38(54-39-26-23-33(44(6,7)11-2)28-37(39)45(8,9)12-3)43(51)46-34-18-16-17-32(27-34)42(50)47-40-29-41(49(48-40)35-19-14-13-15-20-35)55-56(52,53)36-24-21-31(22-25-36)30(4)5/h13-30,38H,10-12H2,1-9H3,(H,46,51)(H,47,48,50)/t38-/m0/s1

InChI Key

XYWGXDZNZNMXCN-LHEWISCISA-N

MDL Number (MFCD)

MFCD00309162

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

779.01

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

18.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

11.679

Distribution Coefficient, logD

11.665

Water Solubility, LogSw

-5.70

Polar Surface Area

103.003

Acid Dissociation Constant (pKa)

8.88

Base Dissociation Constant (pKb)

-1.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.60

0104-0045 in Drug Discovery

Included in Screening Libraries

ACE2 Library (3043 compounds)

CORONAVIRUS Library (20774 compounds)

Lipid Metabolism Library (9174 compounds)

Regenerative Medicine Focused Library (23016 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Mechanism of action:
  • Epigenetic
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0104-0045 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 0104-0045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0104-0045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0104-0045
  • 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 0104-0045 available by request